Basic information
- CAS
1178555-52-6- Standard SMILES
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC=C4C=C(OC(=O)c5ccc([N+](=O)[O-])cc5)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C- InChIKey
ILRBXCDNHPLFIA-GPEJIYALSA-N- Molecular formula
- C31H33NO9
- Average molar mass
- 563.6 g/mol
- Monoisotopic mass
- 563.21553163
Names & identifiers
- Preferred name
- (9I(2),11I(2),16I+/-)-21-(Acetyloxy)-9,11-epoxy-17-hydroxy-16-methyl-3-[(4-nitrobenzoyl)oxy]pregna-1,3,5-trien-20-one
- IUPAC
- [(1S,2S,10S,11S,13R,14R,15S,17S)-14-(2-acetyloxyacetyl)-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-5-yl] 4-nitrobenzoate
Names & synonyms
DTXSID101109206(9I(2),11I(2),16I+/-)-21-(Acetyloxy)-9,11-epoxy-17-hydroxy-16-methyl-3-[(4-nitrobenzoyl)oxy]pregna-1,3,5-trien-20-one1178555-52-6
Database identifiers
- CAS
1178555-52-6- PubChem CID
- 165367482
- DTXSID
DTXSID101109206
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 148 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,290
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…