(11|A)-21-(acetyloxy)-17-hydroxy-3,20-dioxopregn-4-en-11-yl trifluoroacetate
Basic information
- CAS
565-83-3- Standard SMILES
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)C(F)(F)F)C[C@@]21C- InChIKey
BAPGIVXYIWMZIY-ZJUZSDNKSA-N- Molecular formula
- C25H31F3O7
- Average molar mass
- 500.5 g/mol
- Monoisotopic mass
- 500.20218781
Names & identifiers
- Preferred name
- (11|A)-21-(acetyloxy)-17-hydroxy-3,20-dioxopregn-4-en-11-yl trifluoroacetate
- IUPAC
- [(8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate
Names & synonyms
NSC75562(11|A)-21-(acetyloxy)-17-hydroxy-3,20-dioxopregn-4-en-11-yl trifluoroacetate565-83-363468-41-7SCHEMBL11125058DTXSID10291442BAPGIVXYIWMZIY-ZJUZSDNKSA-NNSC-7556221-(Acetyloxy)-17-hydroxy-3,20-dioxopregn-4-en-11beta-yl trifluoroacetateA)-21-(acetyloxy)-17-hydroxy-3,20-dioxopregn-4-en-11-yl trifluoroacetate
Database identifiers
- CAS
565-83-3、63468-41-7- PubChem CID
- 253113
- DTXSID
DTXSID10291442
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 988
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Related reactions
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Compound notes
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