Basic information
- CAS
90294-21-6- Standard SMILES
CC1(CNCc2ccccc2Cl)C2=CC[C@@H](c3ccoc3)[C@]2(C)CCC1[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CO- InChIKey
GQVIEMMYSWRILE-MIERIKIRSA-N- Molecular formula
- C33H46ClNO3
- Average molar mass
- 540.2 g/mol
- Monoisotopic mass
- 539.316622
Names & identifiers
- Preferred name
- 24-Nor-6,7-secochola-14,20,22-triene-3,6-diol, 7-(((2-chlorophenyl)methyl)amino)-21,23-epoxy-4,4,8-trimethyl-, (3-beta,5-beta,13-alpha,17-alpha)-
- IUPAC
- (1R,3R,4R)-4-[(1R,7aS)-4-[[(2-chlorophenyl)methylamino]methyl]-1-(furan-3-yl)-4,7a-dimethyl-2,5,6,7-tetrahydro-1H-inden-5-yl]-3-(hydroxymethyl)-2,2,4-trimethylcyclohexan-1-ol
Names & synonyms
BRN 460612290294-21-624-Nor-6,7-secochola-14,20,22-triene-3,6-diol, 7-(((2-chlorophenyl)methyl)amino)-21,23-epoxy-4,4,8-trimethyl-, (3-beta,5-beta,13-alpha,17-alpha)-RefChem:267478DTXSID20920478(1R,3R,4R)-4-[(1R,7aS)-4-({[(2-Chlorophenyl)methyl]amino}methyl)-1-(furan-3-yl)-4,7a-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-3-(hydroxymethyl)-2,2,4-trimethylcyclohexan-1-ol4-[4-({[(2-Chlorophenyl)methyl]amino}methyl)-1-(furan-3-yl)-4,7a-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-3-(hydroxymethyl)-2,2,4-trimethylcyclohexan-1-ol
Database identifiers
- CAS
90294-21-6- PubChem CID
- 56843500
- DTXSID
DTXSID20920478
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 65.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 876
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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