ZK112993   

GtoPdb Ligand ID: 3448

Synonyms: 11β-(4-acetylphenyl)-17β-hydroxyl-17α-(1-propinyl)-4,8-estradiene-3-one | ZK 112,993 | ZK 112993
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 54.37
Molecular weight 428.24
XLogP 4.32
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC#CC1(O)CCC2C1(C)CC(c1ccc(cc1)C(=O)C)C1=C3CCC(=O)C=C3CCC21
Isomeric SMILES CC#C[C@]1(O)CC[C@H]2[C@]1(C)C[C@H](c1ccc(cc1)C(=O)C)C1=C3CCC(=O)C=C3CC[C@@H]21
InChI InChI=1S/C29H32O3/c1-4-14-29(32)15-13-26-24-11-9-21-16-22(31)10-12-23(21)27(24)25(17-28(26,29)3)20-7-5-19(6-8-20)18(2)30/h5-8,16,24-26,32H,9-13,15,17H2,1-3H3/t24-,25+,26+,28-,29-/m0/s1
InChI Key OPKMKRUFBKTTRF-VBWGZTFCSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(8S,11R,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Synonyms
11β-(4-acetylphenyl)-17β-hydroxyl-17α-(1-propinyl)-4,8-estradiene-3-one | ZK 112,993 | ZK 112993
Database Links
CAS Registry No. 105114-63-4 (source: Scifinder)
GtoPdb PubChem SID 178100448
PubChem CID 5311504
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