3beta,11alpha-Dihydroxyergosta-8,24(28)-dien-7-one
PubChem CID: 50899855
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEBI:70333, 3beta,11alpha-dihydroxyergosta-8,24(28)-dien-7-one, CHEMBL1631980, DTXSID101214168, 1256843-32-9, Q27138674, (3beta,5alpha,11alpha)-3,11-dihydroxyergosta-8,24(28)-dien-7-one, (3I(2),5I+/-,11I+/-)-3,11-Dihydroxyergosta-8,24(28)-dien-7-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 | 779.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5R,10S,11R,13R,14R,17R)-3,11-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C28H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWSQIMKLMWQADE-MOKAYLCWSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -5.082 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.328 |
| Compound Name | 3beta,11alpha-Dihydroxyergosta-8,24(28)-dien-7-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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.853173400000001 |
| Inchi | InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)21-9-10-22-25-23(30)14-19-13-20(29)11-12-27(19,5)26(25)24(31)15-28(21,22)6/h16,18-22,24,29,31H,3,7-15H2,1-2,4-6H3/t18-,19-,20+,21-,22+,24-,27+,28-/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H](C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Conifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all