3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one
Basic information
- CAS
5976-73-8- Standard SMILES
C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@H]3[C@@H]1CCC2=O- InChIKey
CXYPVKBFRMXQDI-JPVZDGGYSA-N- Molecular formula
- C18H21NO4
- Average molar mass
- 315.4 g/mol
- Monoisotopic mass
- 315.14705815
Overview
3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one is a 3-hydroxy steroid.
Names & identifiers
- Preferred name
- 3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one
- IUPAC
- (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
- English name
- (8S,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
- Molecular formula
- C18H21NO4
- Molecular weight
- 315.36
Names & synonyms
2-Nitroestrone3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one5976-73-8CHEMBL1835542(8R,9S,13S,14S)-3-Hydroxy-13-methyl-2-nitro-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-oneSCHEMBL4827774CHEBI:79541DTXSID30975171CXYPVKBFRMXQDI-JPVZDGGYSA-NNSC32057BDBM50355370
Show more names
(8S,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
NSC-320573-hydroxy-2-nitro-1,3,5(10)-estratrien-17-one3-Hydroxy-2-nitroestra-1(10),2,4-trien-17-oneQ27148646
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 530
Physicochemical properties
- Melting point
- 179 · 179-181 °C
- Boiling point
- 462.421 · 462.421±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.293 · 1.293±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.43 · 7.430±0.40(predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one is a 3-hydroxy steroid.
Related reactions
2 records
Compound notes
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