3beta-Hydroxyergosta-8,24(28)-dien-7-one
PubChem CID: 50899856
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| Compound Synonyms | 3beta-hydroxyergosta-8,24(28)-dien-7-one, CHEBI:70334, CHEMBL1631981, DTXSID101290990, 1175710-04-9, 3-Hydroxyergosta-8,24(28)-dien-7-one, Q27138675, (3beta,5alpha)-3-hydroxyergosta-8,24(28)-dien-7-one, (3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5R,10S,13R,14R,17R)-3-hydroxy-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 |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Is Pains | False |
| Molecular Formula | C28H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNNFSCUGVQFHNA-KLARHEOWSA-N |
| Fcsp3 | 0.8214285714285714 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 3beta-Hydroxyergosta-8,24(28)-dien-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.334 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 412.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5666796000000005 |
| Inchi | InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h17,19-23,29H,3,7-16H2,1-2,4-6H3/t19-,20-,21+,22-,23+,27+,28-/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Source_db:cmaup_ingredients