Basic information
- CAS
121548-81-0- Standard SMILES
CC#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(CNc4ccc([N+](=O)[O-])c5nonc45)cc3)C[C@@]21C- InChIKey
QPQQKBDBSOYBMH-SYSRPTNISA-N- Molecular formula
- C34H34N4O5
- Average molar mass
- 578.7 g/mol
- Monoisotopic mass
- 578.2529202
Overview
structure given in first source; analog of mifepristone
Names & identifiers
- Preferred name
- RU 45196
- IUPAC
- (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-11-[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
121548-81-0RU-45196RU 45196RefChem:180133(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-11-[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-oneSCHEMBL15094161
Database identifiers
- CAS
121548-81-0- PubChem CID
- 196767
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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