Basic information
- CAS
1033836-27-9- Standard SMILES
CC(=O)OC1[C@H](n2ccnc2)C[C@H]2[C@@H]3CC=C4CC(N5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
KZPNCXIHDYJAKC-YNZPPCSWSA-N- Molecular formula
- C28H41N3O2
- Average molar mass
- 451.6 g/mol
- Monoisotopic mass
- 451.31987756
Names & identifiers
- Preferred name
- 16I+/--(1H-imidazol-1-yl)-3-(pyrrolidin-1-yl)androst-5-en-17-yl acetate
- IUPAC
- [(8R,9S,10R,13S,14S,16R)-16-imidazol-1-yl-10,13-dimethyl-3-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Names & synonyms
NSC687981CHEMBL1969840DTXSID201378951NSC-687981NCI60_03175916I+/--(1H-imidazol-1-yl)-3-(pyrrolidin-1-yl)androst-5-en-17-yl acetate1033836-27-9
Database identifiers
- CAS
1033836-27-9- PubChem CID
- 390533
- DTXSID
DTXSID201378951- ChEMBL
CHEMBL1969840
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 47.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 807
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…