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| Ligand Name: 7-[(1R,3R,7E,17beta)-1,3-Dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]-oct-2-en-4-one |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB447 |
PubChem:
137348836
|
Synonym(s):
- chembl4176693
- bdbm50281165
- (2e,7r)-7-[(1r,3r,7e,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]oct-2-en-4-one
show 2 synonym(s)
|
| DrugBank: - |
ChEMBL: CHEMBL4176693 |
| Canonical SMILES: C/C=C/C(=O)CC[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/C27H40O3/c1-5-7-22(28)12-9-18(2)23-13-14-24-21(8-6-15-27(23,24)4)11-10-20-16-25(29)19(3)26(30)17-20/h5,7,10-11,18,23-26,29-30H,3,6,8-9,12-17H2,1-2,4H3/b7-5+,21-11+/t18-,23-,24+,25-,26-,27-/m1/s1 |
| Molecular Formula: C27H40O3 |
Mol. Weight: 412.29776 |
logP: 5.6889 |
| HBD: 2 | HBA: 3 |
| #Rotatable Bonds: 6 | TPSA: 57.53 |