Digitoxigenin-3-tosyloxyacetate
Basic information
- CAS
78730-58-2- Standard SMILES
Cc1ccc(S(=O)(=O)OCC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CCC43O)C2)cc1- InChIKey
CRVMLCAWYRGXHJ-QIROOBSUSA-N- Molecular formula
- C32H42O8S
- Average molar mass
- 586.7 g/mol
- Monoisotopic mass
- 586.26003947
Overview
structure given in first source
Names & identifiers
- Preferred name
- Digitoxigenin-3-tosyloxyacetate
- IUPAC
- [(3S,5S,8R,9S,10S,13R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(4-methylphenyl)sulfonyloxyacetate
- English name
- digitoxigenin-3-tosyloxyacetate
- Molecular weight
- 0
Names & synonyms
Digitoxigenin-3-tosyloxyacetateDTOAT78730-58-2Card-20(22)-enolide, 14-hydroxy-3-(((((4-methylphenyl)sulfonyl)oxy)acetyl)oxy)-, (3beta,5alpha)-RefChem:133636[(3S,5S,8R,9S,10S,13R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(4-methylphenyl)sulfonyloxyacetateSCHEMBL29365576DTXSID9099997914-Hydroxy-3-({[(4-methylbenzene-1-sulfonyl)oxy]acetyl}oxy)card-20(22)-enolide(14xi)-14-Hydroxy-3beta-({[(4-methylbenzene-1-sulfonyl)oxy]acetyl}oxy)-5alpha-card-20(22)-enolide
Database identifiers
- CAS
78730-58-2- PubChem CID
- 196113
- DTXSID
DTXSID90999979
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,180
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Related reactions
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Compound notes
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