(3S,4aS,5S,6aR,6bS,9S,10aR,11aS,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,6b,9,10,11,11a-dodecahydro-1H-benzo[a]fluorene-3,5-diol
PubChem CID: 162911346
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,4aS,5S,6aR,6bS,9S,10aR,11aS,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,6b,9,10,11,11a-dodecahydro-1H-benzo[a]fluorene-3,5-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Is Pains | False |
| Molecular Formula | C28H47NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMVFFRXSRDHDPV-RYUNACSRSA-N |
| Fcsp3 | 0.9285714285714286 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (3S,4aS,5S,6aR,6bS,9S,10aR,11aS,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,6b,9,10,11,11a-dodecahydro-1H-benzo[a]fluorene-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 429.361 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 429.361 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 429.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0449214000000016 |
| Inchi | InChI=1S/C28H47NO2/c1-17-6-9-25(29(5)16-17)18(2)19-7-8-22-21-13-26(31)23-12-20(30)10-11-28(23,4)24(21)15-27(22,3)14-19/h7-8,17-26,30-31H,6,9-16H2,1-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,25+,26-,27+,28-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](N(C1)C)[C@@H](C)[C@H]2C[C@@]3(C[C@H]4[C@H]([C@@H]3C=C2)C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)C |
| 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 - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Imperialis (Plant) Rel Props:Source_db:cmaup_ingredients