4-Bromo-3-methoxy-2-nitro-1,3,5(10)-estratriene-17-one
Completing data — refresh the page later to see the latest
Basic information
- CAS
126291-42-7- Standard SMILES
COc1c([N+](=O)[O-])cc2c(c1Br)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12- InChIKey
IWZBTBVKRYVUAZ-VNXHFNNKSA-N- Molecular formula
- C19H22BrNO4
- Average molar mass
- 408.3 g/mol
- Monoisotopic mass
- 407.07322
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-Bromo-3-methoxy-2-nitro-1,3,5(10)-estratriene-17-one
- IUPAC
- (8R,9S,13S,14S)-4-bromo-3-methoxy-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
- English name
- 4-bromo-3-methoxy-2-nitro-1,3,5(10)-estratriene-17-one
- Molecular formula
- C19H22BrNO4
- Molecular weight
- 408.29
Names & synonyms
126291-42-74-Bromo-3-methoxy-2-nitro-1,3,5(10)-estratriene-17-oneRefChem:98127BrmeneoDTXSID309254944-Bromo-3-methoxy-2-nitroestra-1(10),2,4-trien-17-oneEstra-1,3,5(10)-trien-17-one, 4-bromo-3-methoxy-2-nitro-Estra-1,3,5(10)-trien-17-one, 4-bromo-3-methoxy-2-nitro- (9CI)
Database identifiers
- CAS
126291-42-7- PubChem CID
- 124279
- DTXSID
DTXSID30925494
Properties
Computed structural propertiesFilling in
- XLogP
- 4
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 578
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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