He3286
(3S,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
Molecular Identity
He3286
(3S,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
PubChem CID: 16739648
2D Structure
Properties
C21H30O3
Molecular Formula
330.50
Molecular Weight
g/mol
330.2195
Exact Mass
Da
2.2
XLogP
Drug-like (Lipinski: < 5)
60.7
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
3
H-Bond Acceptors
630
Complexity
SMILES
Canonical SMILES
SMILES: CC12CCC(CC1=CC(C3C2CCC4(C3CCC4(C#C)O)C)O)OIsomeric SMILES
SMILES: C[C@]12CC[C@@H](CC1=C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C)O)OSynonyms(20)
TriolexHE32861001100-69-1HE 3286HE-3286PH8858757I3beta,7beta,17beta-Trihydroxy-17alpha-ethynylandrost-5-enePregn-5-en-20-yne-3,7,17-triol, (3beta,7beta,17alpha)-17alpha-ethynyl-5-androstene-3beta,7beta,17beta-triol(1R,3aS,3bR,4R,7S,9aR,9bS,11aS)-1-ethynyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,4,7-triol(1R,3aS,3bR,4R,7S,9aR,9bS,11aS)-1-ethynyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta(a)phenanthrene-1,4,7-triolRefChem:78346217.ALPHA.-ETHYNYL-5-ANDROSTENE-3.BETA.,7.BETA.,17.BETA.-TRIOLPREGN-5-EN-20-YNE-3,7,17-TRIOL, (3.BETA.,7.BETA.,17.ALPHA.)-Bezisterim
Data from PubChem (NCBI)
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