[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
PubChem CID: 21577971
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C21H31O6S- |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIMVNHIAMPYCJK-VYXAABIESA-M |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.987 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.327 |
| Compound Name | [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 411.184 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 411.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 411.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.585848000000001 |
| Inchi | InChI=1S/C21H32O6S/c1-12(22)15-4-5-16-14-11-19(23)18-10-13(27-28(24,25)26)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,13-16,18-19,23H,4-6,8-11H2,1-3H3,(H,24,25,26)/p-1/t13-,14-,15+,16-,18+,19-,20+,21+/m0/s1 |
| Smiles | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Fragrantissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients