8-Hydroxy-3a-methyl-1,2,3,3a,4,5,5a,12,12a,12b-decahydrobenzo(fg)cyclopenta(a)anthracen-3-yl acetate
Basic information
- CAS
77732-98-0- Standard SMILES
CC(=O)O[C@H]1CC[C@H]2[C@@H]3Cc4cccc5c(O)ccc(c45)[C@H]3CC[C@]12C- InChIKey
UQMWONXHWZFMFZ-RLFRMEMMSA-N- Molecular formula
- C23H26O3
- Average molar mass
- 350.4 g/mol
- Monoisotopic mass
- 350.18819469
Names & identifiers
- Preferred name
- 8-Hydroxy-3a-methyl-1,2,3,3a,4,5,5a,12,12a,12b-decahydrobenzo(fg)cyclopenta(a)anthracen-3-yl acetate
- IUPAC
- [(2S,5S,6S,9S,10R)-17-hydroxy-5-methyl-6-pentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),12(20),13,15,17-pentaenyl] acetate
- English name
- benzo(d,e)estra-1,3,5(10)-triene-3,17 beta-diol 17-acetate
- Molecular formula
- C23H26O3
- Molecular weight
- 350.45074
Names & synonyms
DTXSID209989358-Hydroxy-3a-methyl-1,2,3,3a,4,5,5a,12,12a,12b-decahydrobenzo(fg)cyclopenta(a)anthracen-3-yl acetate8-Hydroxy-3a-methyl-1,2,3,3a,4,5,5a,12,12a,12b-decahydrobenzo[fg]cyclopenta[a]anthracen-3-yl acetateRefChem:1074708DTXCID101425915BETDA77732-98-0Benzo(d,e)estra-1,3,5(10)-triene-3,17beta-diol 17-acetate[(2S,5S,6S,9S,10R)-17-hydroxy-5-methyl-6-pentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),12(20),13,15,17-pentaenyl] acetateBenz(4,5,6)estra-1(10),2,4-triene-3,17-diol, 17-acetate, (17beta)-(3S,3aS,5aS,12aR,12bS)-8-hydroxy-3a-methyl-1,2,3,3a,4,5,5a,12,12a,12b-decahydrobenzo[fg]cyclopenta[a]anthracen-3-yl acetatebenzo(d,e)estra-1,3,5(10)-triene-3,17 beta-diol 17-acetate
Show more names
Benz[4,5,6]estra-1(10),2,4-triene-3,17-diol, 17-acetate, (17β)- (9CI)
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 574
Physicochemical properties
- Boiling point
- 518.5 · 518.5±50.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 9.89 · 9.89±0.60(Predicted)
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Compound notes
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