Duavee
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol;[(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(13S,14S)-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Molecular Identity
Duavee
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol;[(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(13S,14S)-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID: 85364158
2D Structure
Properties
C84H94N2O18S3
Molecular Formula
1515.80
Molecular Weight
g/mol
1514.5664
Exact Mass
Da
325
TPSA
May have limited oral absorption
5
H-Bond Donors
19
H-Bond Acceptors
2550
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)O.CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)O)C1CCC2=O.CC12CCC3=C(C1CCC2=O)C=CC4=C3C=CC(=C4)OS(=O)(=O)OIsomeric SMILES
SMILES: CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)O.C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)O)[C@@H]1CCC2=O.C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)OS(=O)(=O)OSynonyms(7)
DuaveeBazedoxifene/conjugated estrogensSCHEMBL29373865Bazedoxifene / conjugated estrogensBazedoxifene and conjugated estrogensQ16274732S900006280
Data from PubChem (NCBI)
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