(8R,9S,13S,14S)-3-(3-hydroxypropoxy)-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Basic information
- CAS
80082-67-3- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(OCCCO)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O- InChIKey
UROCJSOQPSTRCB-WYSJICDVSA-N- Molecular formula
- C21H27NO5
- Average molar mass
- 373.4 g/mol
- Monoisotopic mass
- 373.18892296
Names & identifiers
- Preferred name
- (8R,9S,13S,14S)-3-(3-hydroxypropoxy)-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
- IUPAC
- (8R,9S,13S,14S)-3-(3-hydroxypropoxy)-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Names & synonyms
MLS00317129080082-67-3NSC372092DTXSID00321227NSC-3720923-(3-Hydroxypropoxy)-4-nitroestra-1,3,5(10)-trien-17-one
Database identifiers
- CAS
80082-67-3- PubChem CID
- 340894
- DTXSID
DTXSID00321227
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 590
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Compound notes
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