3D structure for (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE (DB08520)

445646
  -OEChem-10051721223D

70 71  0     1  0  0  0  0  0999 V2000
   -2.2930    1.5082   -0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -1.9211    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -1.1153    1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    0.8556   -2.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -3.2995    0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385   -3.2602   -0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -0.4309    0.9438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -0.4646   -0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8566   -0.5581    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    0.4904    1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    0.5323    2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    0.4028    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -2.1959   -1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -1.1974    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    0.7038   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -2.3065   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -2.8135   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    3.4504    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    2.6187   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    4.0347    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    2.3009    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    2.9771   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380    1.5063   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    3.6086   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -3.0251   -2.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -0.7535   -1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    2.6039   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    0.0415   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632   -0.8187    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -1.2154    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -2.2596    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -1.3501   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819   -1.5538    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6270   -0.4586   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717    0.3358    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    1.4935    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    1.5415    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582    0.3883    2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524    1.1877    3.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -0.5606    3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    2.8356    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    4.2860    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    3.1719   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    1.6902   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -3.7675   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -2.9903   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    4.6433    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    4.7158   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    1.7763    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    3.2476    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    2.4748   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    2.2158    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221    1.5358    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    2.0090   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    4.0377   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073    4.4285   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666   -2.6716   -2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -2.9619   -3.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581   -4.0843   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -0.0815   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -0.6995   -2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -0.3590   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    3.0970   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    2.2125   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151   -0.3712   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -0.0236   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740   -0.2953    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7498   -1.7259    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -0.3337    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -1.6483    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 27  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 28  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 30  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08520

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCCCN1C(=O)C(=O)C(C)(C)COC(=O)CCCCCCCCCCCOC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H39NO6/c1-24(2)18-31-20(26)15-10-8-6-4-3-5-7-9-13-17-30-23(29)19-14-11-12-16-25(19)22(28)21(24)27/h19H,3-18H2,1-2H3/t19-/m0/s1

> <INCHI_KEY>
VUCSBBBCFXBFFY-IBGZPJMESA-N

> <FORMULA>
C24H39NO6

> <MOLECULAR_WEIGHT>
437.5696

> <EXACT_MASS>
437.277737985

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.362793653846464e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.72870729889763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(24aS)-17,17-dimethyl-docosahydropyrido[2,1-c]1,9-dioxa-4-azacyclohenicosane-1,14,18,19-tetrone

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
5.135926219666667

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6265466114035494

> <JCHEM_POLAR_SURFACE_AREA>
89.97999999999999

> <JCHEM_REFRACTIVITY>
116.67819999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 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 (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE (DB08520)

Structure for (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE (DB08520)