N-chloro-3-methoxy-17-aza-homo-1,3,5(10)-estratrien-17-one
Basic information
- CAS
114462-29-2- Standard SMILES
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)N(Cl)CC[C@@H]12- InChIKey
IFCLUGMVWHEXEM-VXNCWWDNSA-N- Molecular formula
- C19H24ClNO2
- Average molar mass
- 333.8 g/mol
- Monoisotopic mass
- 333.1495567
Overview
structure given in first source
Names & identifiers
- Preferred name
- N-chloro-3-methoxy-17-aza-homo-1,3,5(10)-estratrien-17-one
- IUPAC
- (4aS,4bR,10bS,12aS)-2-chloro-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]isoquinolin-1-one
- English name
- N-chloro-3-methoxy-17-aza-homo-1,3,5(10)-estratrien-17-one
- Molecular formula
- C19H24ClNO2
- Molecular weight
- 333.85
Names & synonyms
Cmaheo114462-29-2N-Chloro-3-methoxy-17-aza-homo-1,3,5(10)-estratrien-17-oneRefChem:163104(4as,4br,10bs,12as)-2-chloro-8-methoxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydronaphtho[2,1-f]isoquinolin-1(2h)-oneDTXSID309213902-Chloro-8-methoxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydronaphtho[2,1-f]isoquinolin-1(2H)-oneNaphth[2,1-f]isoquinolin-1(2H)-one, 2-chloro-3,4,4a,4b,5,6,10b,11,12,12a-decahydro-8-methoxy-12a-methyl-, (4aS,4bR,10bS,12aS)-
Database identifiers
- CAS
114462-29-2- PubChem CID
- 195083
- DTXSID
DTXSID30921390
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 484
Physicochemical properties
- Melting point
- 145 · 145-147 °C(Solv: ethyl ether (60-29-7); hexane (110-54-3))
- Boiling point
- 457.7 · 457.7±55.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- -1.96 · -1.96±0.40(Predicted)
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Compound notes
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