7,22-Ergostadienol
PubChem CID: 5319548
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| Compound Synonyms | 7,22-Ergostadienol, QOXPZVASXWSKKU-BQYQJAHWSA-N, NSC231808, NSC-231808, (22E)-Ergosta-7,22-dien-3-ol # |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.8 |
| Molecular Formula | C28H46O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOXPZVASXWSKKU-BQYQJAHWSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -7.01 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.935 |
| Compound Name | 7,22-Ergostadienol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 398.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.936585000000001 |
| Inchi | InChI=1S/C28H46O/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/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+ |
| Smiles | CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all