3D structure for PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE (DB08547)

5289373
  -OEChem-10051721223D

65 68  0     1  0  0  0  0  0999 V2000
   -0.4890   -1.3802    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    4.5816    0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926   -3.1531   -0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241   -1.3361    1.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4895   -4.7134   -0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -4.7207   -1.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    2.3453    0.0777 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4073    2.5608   -0.6907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5884    1.8149   -0.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2920    0.2762   -0.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5015   -0.5574    0.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2460    0.8553   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -0.0307    0.5590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8396    3.2605   -0.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4849    4.0778   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    2.1051   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    4.5037   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -0.1066   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    2.7950    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    1.3801   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -2.0756    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -0.3421    2.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    3.6094   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -2.9283    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626   -0.9438   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   -2.4079   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052    2.7139   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -1.7719    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -2.8351   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812   -3.2795    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484   -4.2973   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    2.1609   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    2.1672    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -0.0335   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    0.5641   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    0.6822    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    0.0967    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    2.7883   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    4.5476    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    4.3794   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.8047   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    3.1806   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    4.8190   -2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    5.3705   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    2.2795    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    3.8678    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    2.5801    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    1.7760    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680    1.6038   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -2.2157   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -2.4799    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -0.7816    2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    0.7173    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -0.8083    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -3.9575    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -2.9455    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6717   -0.5811   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070    3.1495    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447    1.7281    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    2.6289   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -3.6939   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266   -2.4259   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -3.7268    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573   -2.4177    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434   -5.3819   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 28  1  0  0  0  0
  2 23  2  0  0  0  0
  3 26  2  0  0  0  0
  4 28  2  0  0  0  0
  5 31  1  0  0  0  0
  5 65  1  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  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 16  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08547

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@]([H])(C[C@]12C)OC(=O)CCC(O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1

> <INCHI_KEY>
JBBNFGYRYNBDIH-DBGGZKJISA-N

> <FORMULA>
C25H34O6

> <MOLECULAR_WEIGHT>
430.5339

> <EXACT_MASS>
430.23553882

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9983609544304279

> <JCHEM_AVERAGE_POLARIZABILITY>
46.964369282284935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S,3aS,3bS,9aR,9bS,10R,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-10-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.1058277610000014

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.44215692847936

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.215303441711575

> <JCHEM_PKA_STRONGEST_BASIC>
-4.832215255012415

> <JCHEM_POLAR_SURFACE_AREA>
97.74000000000001

> <JCHEM_REFRACTIVITY>
114.34259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE (DB08547)

Structure for PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE (DB08547)