5beta,20xi-Cholest-7-en-6-one, 22,25-epoxy-2beta,3beta,14,20-tetrahydroxy-
PubChem CID: 91745162
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Stachysterone D, Schidasteron, JWXMXJQGIRXWDG-MRHAYEGBSA-N, 20-(5,5-Dimethyltetrahydro-2-furanyl)-2,3,14,20-tetrahydroxypregn-7-en-6-one #, 5.beta.,20.Xi.-Cholest-7-en-6-one, 22,25-epoxy-2.beta.,3.beta.,14,20-tetrahydroxy-, Cholest-7-en-6-one, 22,25-epoxy-2,3,14,20-tetrahydroxy-, (2.beta.,3.beta.,5.beta.)-, Cholest-7-en-6-one, 22,25-epoxy-2,3,14,20-tetrahydroxy-, (2.beta.,3.beta.,5.beta.,20.xi.)- |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1S)-1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C27H42O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JWXMXJQGIRXWDG-MRHAYEGBSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -5.833 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.797 |
| Compound Name | 5beta,20xi-Cholest-7-en-6-one, 22,25-epoxy-2beta,3beta,14,20-tetrahydroxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.489787400000001 |
| Inchi | InChI=1S/C27H42O6/c1-23(2)9-8-22(33-23)26(5,31)21-7-11-27(32)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-32H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22?,24+,25+,26-,27+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@@](C)(C5CCC(O5)(C)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyanotis Vaga (Plant) Rel Props:Source_db:cmaup_ingredients