(1R,3aR,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
PubChem CID: 122179218
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| Compound Synonyms | CHEMBL3581945, (1R,3aR,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3aR,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.4 |
| Molecular Formula | C30H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVNLBUJGQPXGOJ-UNFHKAPWSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -6.175 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.237 |
| Compound Name | (1R,3aR,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.7859152000000025 |
| Inchi | InChI=1S/C30H46O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h11,13,19-22,24-25,31H,1,9-10,12,14-17H2,2-8H3/t19-,20+,21+,22-,24+,25+,27+,28-,29+,30+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3C[C@H]([C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Cuzcoina (Plant) Rel Props:Source_db:cmaup_ingredients