Basic information
- CAS
4956-18-7- Standard SMILES
C[C@]12CCC3C(CC[C@]4(O)C[C@@H](OC(=O)CBr)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1- InChIKey
HQEHABLFHCPQHP-IFZLVPIESA-N- Molecular formula
- C25H33BrO7
- Average molar mass
- 525.4 g/mol
- Monoisotopic mass
- 524.14097
Names & identifiers
- Preferred name
- Strophanthidin 3-bromoacetate
- IUPAC
- [(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromoacetate
Names & synonyms
Strophanthidin 3-bromoacetate4956-18-7RefChem:186112Strophanthidin bromoacetateNSC 96738BRN 0067333Card-20(22)enolide, 3-((bromoacetyl)oxy)-5,14-dihydroxy-19-oxo-, (3-beta,5-beta)-5-beta-CARD-20(22)ENOLIDE, 3-beta,5,14-TRIHYDROXY-19-OXO-, 3-(BROMOACETATE)
Database identifiers
- CAS
4956-18-7- PubChem CID
- 21068
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 903
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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