Basic information
- CAS
31702-65-5- Standard SMILES
C[C@]12CC[C@H](OC(=O)CBr)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CCC12O- InChIKey
NINRIIHMWQEVEA-NHODDBOBSA-N- Molecular formula
- C25H35BrO5
- Average molar mass
- 495.4 g/mol
- Monoisotopic mass
- 494.16679
Overview
structure in 1st source
Names & identifiers
- Preferred name
- Digitoxigenin-3-bromoacetate
- IUPAC
- [(3S,5R,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-bromoacetate
- English name
- digitoxigenin-3-bromoacetate
- Molecular formula
- C25H35BrO5
- Molecular weight
- 495.45
Names & synonyms
Digitoxigenin-3-bromoacetate31702-65-5RefChem:133635card-20(22)enolide, 3-((bromoacetyl)oxy)-14-hydroxy-, (3 beta,5 beta)-[(3S,5R,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-bromoacetateDTXSID509536583-[(Bromoacetyl)oxy]-14-hydroxycard-20(22)-enolide(14xi)-3beta-[(Bromoacetyl)oxy]-14-hydroxy-5beta-card-20(22)-enolideCard-20(22)enolide, 3-((bromoacetyl)oxy)-14-hydroxy-, (3beta,5beta)-Card-20(22)-enolide, 3-[(bromoacetyl)oxy]-14-hydroxy-, (3β,5β)- (9CI)(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-bromoacetate
Database identifiers
- CAS
31702-65-5- PubChem CID
- 169352
- DTXSID
DTXSID50953658
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 810
Physicochemical properties
- Boiling point
- 594.7 · 594.7±50.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 14.86 · 14.86±0.70(Predicted)
Chemistry & industry
Suppliers1 total
Interbioscreen Ltd.[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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