(3S,6aS,6bS,9R,11aS,11bR)-10,11b-dimethyl-9-[(1R)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,6b,7,8,9,11,11a-dodecahydrobenzo[a]fluoren-3-ol
PubChem CID: 163031288
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 32.299 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,6aS,6bS,9R,11aS,11bR)-10,11b-dimethyl-9-[(1R)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,6b,7,8,9,11,11a-dodecahydrobenzo[a]fluoren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C27H43NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | NRONBQQWWDKAFT-VICSUGSMSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -5.971 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.04 |
| Compound Name | (3S,6aS,6bS,9R,11aS,11bR)-10,11b-dimethyl-9-[(1R)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,6b,7,8,9,11,11a-dodecahydrobenzo[a]fluoren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 397.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 397.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.291911400000001 |
| Inchi | InChI=1S/C27H43NO/c1-16-5-10-26(28-15-16)18(3)21-8-9-22-23-7-6-19-13-20(29)11-12-27(19,4)25(23)14-24(22)17(21)2/h6,16,18,20-23,25-26,28-29H,5,7-15H2,1-4H3/t16-,18+,20-,21-,22-,23-,25-,26+,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](NC1)[C@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[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 Garcinia Quaesita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leptactina Senegambica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients