N-Chloro-3-methoxy-16-aza-1,3,5(10)-estratrien-17-one
Basic information
- CAS
114462-28-1- Standard SMILES
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)N(Cl)C[C@@H]12- InChIKey
QFNJSBBRYZHMAV-CBZIJGRNSA-N- Molecular formula
- C18H22ClNO2
- Average molar mass
- 319.8 g/mol
- Monoisotopic mass
- 319.1339066
Overview
structure given in first source
Names & identifiers
- Preferred name
- N-Chloro-3-methoxy-16-aza-1,3,5(10)-estratrien-17-one
- IUPAC
- (3aS,3bR,9bS,11aS)-2-chloro-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e]isoindol-1-one
- English name
- N-chloro-3-methoxy-16-aza-1,3,5(10)-estratrien-17-one
- Molecular formula
- C18H22ClNO2
- Molecular weight
- 319.83
Names & synonyms
NCMEO114462-28-1N-Chloro-3-methoxy-16-aza-1,3,5(10)-estratrien-17-oneRefChem:163103(3as,3br,9bs,11as)-2-chloro-7-methoxy-11a-methyl-2,3,3a,3b,4,5,9b,10,11,11a-decahydro-1h-naphtho[2,1-e]isoindol-1-oneSCHEMBL30272705DTXSID209213892-chloro-7-methoxy-11a-methyl-2,3,3a,3b,4,5,9b,10,11,11a-decahydro-1H-naphtho[2,1-e]isoindol-1-one1H-Naphth[2,1-e]isoindol-1-one, 2-chloro-2,3,3a,3b,4,5,9b,10,11,11a-decahydro-7-methoxy-11a-methyl-, (3aS,3bR,9bS,11aS)-
Database identifiers
- CAS
114462-28-1- PubChem CID
- 195082
- DTXSID
DTXSID20921389
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 470
Physicochemical properties
- Melting point
- 141 · 141-142 °C(Solv: ethyl ether (60-29-7); hexane (110-54-3))
- Boiling point
- 444 · 444.0±55.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- -1.85 · -1.85±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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