9-Hydroxyestrone-3-acetate-11-nitrate
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Basic information
- CAS
33767-88-3- Standard SMILES
CC(=O)Oc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)C[C@H](O[N+](=O)[O-])C21O- InChIKey
PIFWUSBKSLUDOU-DIUKVQJFSA-N- Molecular formula
- C20H23NO7
- Average molar mass
- 389.4 g/mol
- Monoisotopic mass
- 389.14745207
Overview
RN refers to (11-beta)-isomer
Names & identifiers
- Preferred name
- 9-Hydroxyestrone-3-acetate-11-nitrate
- IUPAC
- [(8S,11S,13S,14S)-9-hydroxy-13-methyl-11-nitrooxy-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
- English name
- 9-hydroxyestrone-3-acetate-11-nitrate
- Molecular formula
- C20H23NO7
- Molecular weight
- 389.4
Names & synonyms
9-Hydroxyestrone-3-acetate-11-nitrate33767-88-39alpha-Hydroxyestrone-3-acetate-11beta-nitrateRefChem:107954[(8S,11S,13S,14S)-9-hydroxy-13-methyl-11-nitrooxy-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetateDTXSID509553549-Hydroxy-11-(nitrooxy)-17-oxoestra-1(10),2,4-trien-3-yl acetate(9xi)-9-Hydroxy-11beta-(nitrooxy)-17-oxoestra-1(10),2,4-trien-3-yl acetateEstra-1,3,5(10)-trien-17-one, 3-(acetyloxy)-9-hydroxy-11-(nitrooxy)-, (11beta)-
Database identifiers
- CAS
33767-88-3- PubChem CID
- 169537
- DTXSID
DTXSID50955354
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 691
Physicochemical properties
- Melting point
- 176.5 · 176.5-178 °C(Solvent: Methanol)
- Boiling point
- 550.812 · 550.812±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.392 · 1.392±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.492 · 12.492±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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