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| Ligand Name: 2-[(1R,3R,7E,17beta)-1,3-Dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]-oct-6-en-4-yn-3-one |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB448 |
PubChem:
134693766
|
Synonym(s):
- (e,2s)-2-[(1r,3as,4e,7ar)-7a-methyl-4-[2-[(3r,5r)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]oct-6-en-4-yn-3-one
- (2s,6e)-2-[(1r,3r,7e,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]oct-6-en-4-yn-3-one
- 9n9
show 2 synonym(s)
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| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: C/C=C/C#CC(=O)[C@@H](C)[C@H]1CC[C@H]([C@@]12C)/C(CCC2)=C/C=C3\C[C@@H](O)C(=C)[C@H](O)C3 |
| Standard InChI: InChI=1S/C27H36O3/c1-5-6-7-10-24(28)18(2)22-13-14-23-21(9-8-15-27(22,23)4)12-11-20-16-25(29)19(3)26(30)17-20/h5-6,11-12,18,22-23,25-26,29-30H,3,8-9,13-17H2,1-2,4H3/b6-5+,21-12+/t18-,22+,23-,25+,26+,27+/m0/s1 |
| Molecular Formula: C27H36O3 |
Mol. Weight: 408.26645 |
logP: 4.9121 |
| HBD: 2 | HBA: 3 |
| #Rotatable Bonds: 3 | TPSA: 57.53 |