Stachsterol
PubChem CID: 70697813
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| Compound Synonyms | stachsterol, CHEBI:66521, 20,25-dihydroxycholest-4-en-3-one, (20S)-20,25-dihydroxy-4-cholecten-3-one, (8S,9S,10R,13S,14S,17S)-17-((2S)-2,6-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one, (8S,9S,10R,13S,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, Q27135128 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9S,10R,13S,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C27H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEYCTESILRJHOA-RBNQBTAKSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.155 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.073 |
| Compound Name | Stachsterol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 416.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2495052000000015 |
| Inchi | InChI=1S/C27H44O3/c1-24(2,29)13-6-14-27(5,30)23-10-9-21-20-8-7-18-17-19(28)11-15-25(18,3)22(20)12-16-26(21,23)4/h17,20-23,29-30H,6-16H2,1-5H3/t20-,21-,22-,23-,25-,26-,27-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@](C)(CCCC(C)(C)O)O)CCC4=CC(=O)CC[C@]34C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stachyurus Himalaicus (Plant) Rel Props:Source_db:cmaup_ingredients