Basic information
- CAS
143216-84-6- Standard SMILES
O=C1CCc2c1ccc1c3c(ccc21)[C@@H](O)[C@H](O)[C@H](Br)[C@H]3O- InChIKey
XYCQQVGAKQKJOX-WCXIOVBPSA-N- Molecular formula
- C17H15BrO4
- Average molar mass
- 363.2 g/mol
- Monoisotopic mass
- 362.01537
Names & identifiers
- Preferred name
- 17H-Cyclopenta(a)phenanthren-17-one, 2-bromo-1,2,3,4,15,16-hexahydro-1,3,4-trihydroxy-, (1alpha,2beta,3beta,4alpha)-(+-)-
- IUPAC
- (1S,2R,3S,4R)-2-bromo-1,3,4-trihydroxy-1,2,3,4,15,16-hexahydrocyclopenta[a]phenanthren-17-one
Names & synonyms
143216-84-6DTXSID0093178417H-Cyclopenta(a)phenanthren-17-one, 2-bromo-1,2,3,4,15,16-hexahydro-1,3,4-trihydroxy-, (1alpha,2beta,3beta,4alpha)-(+-)-2-Bromo-1,3,4-trihydroxygona-5,7,9,11,13-pentaen-17-one2alpha-Bromo-1beta,3alpha,4beta-trihydroxygona-5,7,9,11,13-pentaen-17-one
Database identifiers
- CAS
143216-84-6- PubChem CID
- 178698
- DTXSID
DTXSID00931784
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 470
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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