17-Hydroxy-3-methoxy-14,15-methylen-estra-1,3,5(a)-trien
Basic information
- CAS
73890-92-3- Standard SMILES
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)C[C@@H]3C[C@]312- InChIKey
KWJWXRZFIVSLKX-FAQOMCGWSA-N- Molecular formula
- C20H26O2
- Average molar mass
- 298.4 g/mol
- Monoisotopic mass
- 298.19328007
Overview
RN given from Toxline; RN not in Chemline 1/87; structure given in first source
Names & identifiers
- Preferred name
- 17-Hydroxy-3-methoxy-14,15-methylen-estra-1,3,5(a)-trien
- IUPAC
- (1R,2S,4S,6S,7S,10S)-14-methoxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trien-6-ol
- English name
- 17-hydroxy-3-methoxy-14,15-methylenestra-1,3,5(a)-trien
- Molecular formula
- C20H26O2
- Molecular weight
- 298.42
Names & synonyms
Sts-6513-Methoxy-14,15-methylene-1,3,5(10)-estratrien-17-ol73890-92-317-Hydroxy-3-methoxy-14,15-methylenestra-1,3,5(a)-trien17-Hydroxy-3-methoxy-14,15-methylen-estra-1,3,5(a)-trienRefChem:79190Sts 651SCHEMBL8627469KWJWXRZFIVSLKX-FAQOMCGWSA-N(1R,2S,4S,6S,7S,10S)-14-methoxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trien-6-ol3-methoxy-14alpha,15alpha-methylene-estra-1,3,5(10)-triene-17beta-olCycloprop(14,15)estra-1,3,5(10)-trien-17-ol, 3',15-dihydro-3-methoxy-, (14S,15beta,17beta)-
Show more names
(14S,15S)-3',15-Dihydro-3-methoxycycloprop[14,15]estra-1,3,5(10)-trien-17β-olCycloprop[14,15]estra-1,3,5(10)-trien-17-ol, 3',15-dihydro-3-methoxy-, (14S,15β,17β)-
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 476
Physicochemical properties
- Boiling point
- 449.7 · 449.7±45.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 15.03 · 15.03±0.40(Predicted)
Related reactions
2 records
Compound notes
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