(3S,4aS,6aR,6bS,9S,11aS,11bR)-9-[(1R)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one
PubChem CID: 163190066
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,4aS,6aR,6bS,9S,11aS,11bR)-9-[(1R)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C28H45NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZQRCSCBRFOPBME-HJNAPJNJSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -4.948 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.842 |
| Compound Name | (3S,4aS,6aR,6bS,9S,11aS,11bR)-9-[(1R)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 427.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.263872600000002 |
| Inchi | InChI=1S/C28H45NO2/c1-16-6-9-26(29(5)15-16)18(3)20-7-8-21-22(17(20)2)13-24-23(21)14-27(31)25-12-19(30)10-11-28(24,25)4/h16,18-21,23-26,30H,6-15H2,1-5H3/t16-,18+,19-,20+,21+,23-,24-,25+,26-,28+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](N(C1)C)[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@H](CC[C@@]5([C@H]4CC3=C2C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Stenophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diospyros Lotus (Plant) Rel Props:Source_db:cmaup_ingredients