1-[(3R,3aR,5bR,11aS,13aR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone
PubChem CID: 5318299
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[(3R,3aR,5bR,11aS,13aR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 8.3 |
| Molecular Formula | C29H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRAGAYVLFJOKAS-NJMBWWLJSA-N |
| Fcsp3 | 0.9655172413793104 |
| Logs | -6.615 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.096 |
| Compound Name | 1-[(3R,3aR,5bR,11aS,13aR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.629446200000001 |
| Inchi | InChI=1S/C29H48O2/c1-19(30)29(31)18-17-26(5)22-10-9-21-25(4)14-8-13-24(2,3)20(25)11-15-27(21,6)28(22,7)16-12-23(26)29/h20-23,31H,8-18H2,1-7H3/t20?,21?,22-,23-,25+,26?,27-,28?,29+/m1/s1 |
| Smiles | CC(=O)[C@]1(CCC2([C@H]1CCC3([C@@H]2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients