Cholesta-5,8(14)-dien-3beta-ol
PubChem CID: 46840178
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| Compound Synonyms | cholesta-5,8(14)-dien-3beta-ol, 177962-82-2, Cholesta-5,8(14)-dien-3-ol, (3beta)-, (3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, SCHEMBL5347436, DJNCIOAUQVURTQ-RQZUOROGSA-N |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.4 |
| Molecular Formula | C27H44O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJNCIOAUQVURTQ-RQZUOROGSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -6.757 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.408 |
| Compound Name | Cholesta-5,8(14)-dien-3beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.339 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.339 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 384.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.569417600000001 |
| Inchi | InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21,23,25,28H,6-8,10-17H2,1-5H3/t19-,21+,23-,25+,26+,27-/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CCC2=C3CC=C4C[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 Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Pygeum Topengii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients