3D structure for 24-Homo-1,25-dihydroxyvitamin D3 (DB15557)

9547481
  -OEChem-05282016393D

77 79  0     1  0  0  0  0  0999 V2000
   -8.4972   -2.2081    2.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229   -0.8203    2.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631   -3.4552   -0.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    1.7504   -0.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9289    0.9800   -0.5283 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3003    0.5655    0.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4788   -0.2957   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.5034   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    2.7697    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234    1.7390   -1.2650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7133    1.0097    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    2.4791   -1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    2.7276    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    2.3166    1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459    0.8232   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692    3.0174   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    0.3269    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9245    0.3235   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717   -0.5266   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    0.7682    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222   -0.9638    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431    0.0849   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0502   -1.8864    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6370    0.5562    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780   -1.1795   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4876   -0.5493    0.9447 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9980   -2.2921   -0.1470 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4384   -1.8380    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7030   -3.2130    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2122   -1.2078    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751   -1.2988   -1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084    0.6647    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    0.1575    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -1.1598   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -0.2002   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -1.5131   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -0.3794   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    2.5965    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    3.7925    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    2.0251   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    2.9036   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    3.3135   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    1.8131   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    3.7053    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    2.0171    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    2.2435    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    3.1145    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -0.0377   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    1.3808   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915    3.4496   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    3.7941   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518    2.8378    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.6309   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -0.2798    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095    1.1792    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8844    0.0539   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8835   -1.4012   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983    1.7018    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1117   -0.0740    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704   -1.4695    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    1.4161    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    0.9001   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5271   -0.2136    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158   -2.5908    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704   -2.6396    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659   -1.6942   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628   -3.7028    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4445   -3.0835   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5467   -3.9107    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1101   -1.8358    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4782   -0.2642    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9783   -1.0023   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7706   -2.6597    2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349   -2.2368   -2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -0.4647   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    0.0081    2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -4.1351   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 73  1  0  0  0  0
  2 26  1  0  0  0  0
  2 76  1  0  0  0  0
  3 27  1  0  0  0  0
  3 77  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 13  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 18  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 20  1  0  0  0  0
 17 53  1  0  0  0  0
 18 19  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  2  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15557

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O3/c1-19(9-6-7-15-27(3,4)31)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)2/h11-12,19,23-26,29-31H,2,6-10,13-18H2,1,3-5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,28-/m1/s1

> <INCHI_KEY>
WKTIGYIYJKESCJ-JJWMBMNSSA-N

> <FORMULA>
C28H46O3

> <MOLECULAR_WEIGHT>
430.673

> <EXACT_MASS>
430.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.054917776290886684

> <JCHEM_AVERAGE_POLARIZABILITY>
53.35751194149999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-7-hydroxy-7-methyloctan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
4.7953096616666695

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760735944

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609845417

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2544392848052937

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
131.1335

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-7-hydroxy-7-methyloctan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <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 24-Homo-1,25-dihydroxyvitamin D3 (DB15557)

Structure for 24-Homo-1,25-dihydroxyvitamin D3 (DB15557)