Ergost-8(14)-en-3beta-ol
PubChem CID: 91744760
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| Compound Synonyms | AWYDNKRGSOPYQB-CVUQRQPLSA-N, Ergost-8(14)-en-3.beta.-ol, 8(14)-Dehydro-hexahydroergosterol, 3.beta.-Ergost-8(14)-en-3-ol, Ergost-8(14)-en-3-ol, (3.beta.)- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,9R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.2 |
| Molecular Formula | C28H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWYDNKRGSOPYQB-CVUQRQPLSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -6.993 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.974 |
| Compound Name | Ergost-8(14)-en-3beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 400.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.185484200000001 |
| Inchi | InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-22,24,26,29H,7-17H2,1-6H3/t19-,20-,21?,22+,24-,26+,27+,28-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C)C(C)C)[C@H]1CCC2=C3CCC4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients