(22E,24R)-3beta,5alpha-dihydroxyergosta-7,22-dien-6-one
PubChem CID: 15340727
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| Compound Synonyms | (22E,24R)-3beta,5alpha-dihydroxyergosta-7,22-dien-6-one, 14858-07-2, Ergosta-7,22-dien-6-one, 3,5-dihydroxy-, (3beta,5alpha,22E)-, 3,5-Dihydroxyergosta-7,22-dien-6-one, (3S,5R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one, CHEMBL4751516, CHEBI:70336, DTXSID101237221, AKOS040762528, FS-10395, 3??,5??-Dihydroxyergosta-7,22-dien-6-one, Q27138677, (3beta,5alpha,22E)-3,5-dihydroxyergosta-7,22-dien-6-one, 3beta,5alpha-dihydroxy-(22e,24r)-ergosta-7,22-dien-6-one, 3I(2),5I+/--Dihydroxy(22E,24R)-ergosta-7,22-dien-6-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C28H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAIVGEVOBNIWLR-QIBDZGQISA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -3.213 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.148 |
| Compound Name | (22E,24R)-3beta,5alpha-dihydroxyergosta-7,22-dien-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.969573400000001 |
| Inchi | InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-24,29,31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,26+,27+,28-/m0/s1 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Suberosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Macaranga Conifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients