1-[(3S,8S,9R,10R,12R,13S,14S,15R,17R)-3,8,12,14,15-pentahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID: 100998120
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-[(3S,8S,9R,10R,12R,13S,14S,15R,17R)-3,8,12,14,15-pentahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C21H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GLPORXYCNWDFPS-WLRYPQDLSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.297 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.367 |
| Compound Name | 1-[(3S,8S,9R,10R,12R,13S,14S,15R,17R)-3,8,12,14,15-pentahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7675822000000003 |
| Inchi | InChI=1S/C21H32O6/c1-11(22)14-9-17(25)21(27)19(14,3)16(24)10-15-18(2)6-5-13(23)8-12(18)4-7-20(15,21)26/h4,13-17,23-27H,5-10H2,1-3H3/t13-,14-,15+,16+,17+,18-,19-,20-,21+/m0/s1 |
| Smiles | CC(=O)[C@@H]1C[C@H]([C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients