3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-yl sulfate(1-)
PubChem CID: 5200192
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| Compound Synonyms | 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate(1-), [(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] sulfate, (3-alpha,5-alpha,7-alpha,12-alpha)-cholane-3,7,12,24-tetrol-24-(hydrogen sulfate), CHEBI:58809, Q27126132, 5-alpha-cholan-3-alpha,7 alpha,12-alpha-triol 24-sulfate, 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate anion |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C24H41O7S- |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKZKSSHAWFCVDU-JLIFGLSWSA-M |
| Fcsp3 | 1.0 |
| Logs | -0.879 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.864 |
| Compound Name | 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-yl sulfate(1-) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 473.257 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 473.257 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 473.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5209424000000022 |
| Inchi | InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 |
| Smiles | C[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients