(3S,4aS,9S,10S,11aR,11bR)-3-hydroxy-9-[(1R)-1-[(2R,3R,5R)-3-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one
PubChem CID: 101400592
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| Topological Polar Surface Area | 60.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,4aS,9S,10S,11aR,11bR)-3-hydroxy-9-[(1R)-1-[(2R,3R,5R)-3-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C28H43NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IBEOCWMHXLQQTF-WQRLSCOYSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -7.245 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.628 |
| Compound Name | (3S,4aS,9S,10S,11aR,11bR)-3-hydroxy-9-[(1R)-1-[(2R,3R,5R)-3-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 441.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 441.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 441.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.556767200000002 |
| Inchi | InChI=1S/C28H43NO3/c1-15-10-26(32)27(29(5)14-15)17(3)19-6-7-20-21(16(19)2)12-23-22(20)13-25(31)24-11-18(30)8-9-28(23,24)4/h13,15-19,23-24,26-27,30,32H,6-12,14H2,1-5H3/t15-,16+,17-,18+,19+,23+,24-,26-,27-,28-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@H](N(C1)C)[C@H](C)[C@H]2CCC3=C([C@H]2C)C[C@H]4C3=CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients