Petromyzonol sulfate
PubChem CID: 5200193
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| Compound Synonyms | Petromyzonol sulfate, Petromyzonol 24-sulfate, 20311-93-7, 5beta-petromyzonol sulfate, UNII-3N46RR2Q4E, 3N46RR2Q4E, 5alpha-Cholan-3alpha,7alpha,12alpha-triol 24-sulfate, [(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] hydrogen sulfate, 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate, 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl hydrogen sulfate, Cholane-3,7,12,24-tetrol, 24-(hydrogen sulfate), (3alpha,5alpha,7alpha,12alpha)-, Cholane-3,7,12,24-tetrol, 24-(hydrogen sulfate), (3.alpha.,5.alpha.,7.alpha.,12.alpha.)-, SCHEMBL13760030, CHEBI:50109, DTXSID70897722, LMST05020018, Q27121911 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| 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] hydrogen sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C24H42O7S |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKZKSSHAWFCVDU-JLIFGLSWSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.879 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.864 |
| Compound Name | Petromyzonol sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.265 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.265 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.527192000000002 |
| 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)/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