Basic information
- CAS
52552-28-0- Standard SMILES
C[C@]12CCC3C(CC[C@]4(O)C[C@@H](OC(=O)CCl)CC[C@]34C=O)[C@@]1(O)CCC2C1=CC(=O)OC1- InChIKey
LFDSJZUWJKJWAH-CLEWGDABSA-N- Molecular formula
- C25H33ClO7
- Average molar mass
- 481 g/mol
- Monoisotopic mass
- 480.1914811
Names & identifiers
- Preferred name
- Strophanthidin-3-chloroacetate
- IUPAC
- [(3S,5S,10S,13R,14S)-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-chloroacetate
Names & synonyms
Strophanthidin-3-chloroacetate52552-28-0RefChem:1099099BRN 0067332(3-beta,5-beta)-3-((Chloroacetyl)oxy)-5,14-dihydroxy-19-oxocard-20(22)-enolideDTXSID70966982Card-20(22)-enolide, 3-((chloroacetyl)oxy)-5,14-dihydroxy-19-oxo-, (3-beta,5-beta)-3-[(Chloroacetyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide(8xi,9xi)-3beta-[(Chloroacetyl)oxy]-5,14-dihydroxy-19-oxo-5beta,17xi-card-20(22)-enolide
Database identifiers
- CAS
52552-28-0- PubChem CID
- 40412
- DTXSID
DTXSID70966982
Properties
Computed structural properties
- XLogP
- 1.8
- 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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