3D structure for Cyclohexyl-Hexyl-Beta-D-Maltoside (DB03472)

447688
  -OEChem-10051720163D

79 81  0     1  0  0  0  0  0999 V2000
    4.3581   -0.3381    0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    0.2104   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724    0.6259   -1.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470   -1.2468   -0.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -2.7265   -1.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -3.4417   -0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696   -2.2829    1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5693   -0.6483    1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    2.1568    1.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029    2.6730    0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886    3.2370   -1.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4902    0.5995   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -0.4952   -0.2834 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6948   -1.9584   -0.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0702    0.4182    0.3317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9345   -0.2808    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6622    0.8708   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -2.1344   -0.7518 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4839   -0.5575   -0.4201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3255   -0.0468   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6775   -1.1508    0.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1334    0.3187    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8597    1.4685   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -1.1133   -0.1350 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3271   -0.1259    1.2576 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2930    0.5951    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111    1.1762    0.5060 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3712    1.6563   -0.2603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0184    0.0873    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    1.8917    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8047   -0.4824   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -0.2823    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    2.8647   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -0.8472   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -0.6909   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1626    1.5697    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2021   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837   -2.3432    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    0.2118    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1204   -0.4080    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1995   -1.2828    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9678   -0.0628   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3492    1.5589   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598   -2.0584   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462   -1.2733   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5342   -1.1027   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1941    0.4476   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -1.4939   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4616   -0.3648    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8321    1.2531    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6005    2.4696    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6963    1.5903   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -1.3202    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063    0.0507    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6881   -0.3554    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1080    1.0856    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    1.0272   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797    1.9444    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005   -0.4228    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330    1.1470    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    2.1669   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    2.1302    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9643   -1.5532   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318   -0.0056   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265    0.7869    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453   -0.7748    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253    3.7143   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4270    2.6162   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -0.3471   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734   -1.9092   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -1.2164    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    0.3702    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714   -2.4766   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069   -3.5301    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468   -2.9094    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1386   -0.8260    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    2.3226    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    3.6060    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    4.0049   -2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  1  0  0  0  0
  4 35  1  0  0  0  0
  5 14  1  0  0  0  0
  5 73  1  0  0  0  0
  6 18  1  0  0  0  0
  6 74  1  0  0  0  0
  7 21  1  0  0  0  0
  7 75  1  0  0  0  0
  8 25  1  0  0  0  0
  8 76  1  0  0  0  0
  9 27  1  0  0  0  0
  9 77  1  0  0  0  0
 10 30  1  0  0  0  0
 10 78  1  0  0  0  0
 11 33  1  0  0  0  0
 11 79  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 30  1  0  0  0  0
 15 39  1  0  0  0  0
 16 22  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 23  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 24  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 29  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 28 33  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 32  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03472

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WUCWJXGMSXTDAV-QKMCSOCLSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]1(CO)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OCCCCCCC3CCCCC3)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O11/c25-12-15-17(27)18(28)20(30)24(33-15)35-22-16(13-26)34-23(21(31)19(22)29)32-11-7-2-1-4-8-14-9-5-3-6-10-14/h14-31H,1-13H2/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1

> <INCHI_KEY>
WUCWJXGMSXTDAV-QKMCSOCLSA-N

> <FORMULA>
C24H44O11

> <MOLECULAR_WEIGHT>
508.5996

> <EXACT_MASS>
508.28836225

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.900699229922346e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
55.29359509107934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-[(6-cyclohexylhexyl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.19892450333333292

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.486202997409407

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.939975979773823

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
121.91489999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Cyclohexyl-Hexyl-Beta-D-Maltoside (DB03472)

Structure for Cyclohexyl-Hexyl-Beta-D-Maltoside (DB03472)