(3S,8R,9S,10R,14S,17S)-10,17-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 162967196
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 | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,8R,9S,10R,14S,17S)-10,17-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C27H43NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAKZQLJDHCBPOR-DQXYRDAPSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -5.029 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.672 |
| Compound Name | (3S,8R,9S,10R,14S,17S)-10,17-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-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 | -5.6888114000000005 |
| Inchi | InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)26(3)14-12-22-21-7-6-19-15-20(29)11-13-27(19,4)24(21)9-8-23(22)26/h6,8,17-18,20-22,24-25,28-29H,5,7,9-16H2,1-4H3/t17-,18+,20-,21-,22-,24-,25+,26-,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](NC1)[C@@H](C)[C@@]2(CC[C@@H]3C2=CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients