5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(phenylmethylene)-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-
Basic information
- CAS
28719-23-5- Standard SMILES
CC1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)CC2OC(c3ccccc3)O[C@H]12- InChIKey
MXTHSRLPPKBDCB-MBTXQDIMSA-N- Molecular formula
- C36H46O9
- Average molar mass
- 622.7 g/mol
- Monoisotopic mass
- 622.31418304
Names & identifiers
- Preferred name
- 5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(phenylmethylene)-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-
- IUPAC
- (3S,5S,10S,13R,14S,17R)-3-[[(3aR,6R)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-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]phenanthrene-10-carbaldehyde
- English name
- 3β-[(3-O,4-O-Phenylmethylene-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5β-card-20(22)-enolide
- Molecular formula
- C36H46O9
- Molecular weight
- 622.76
Names & synonyms
BenzaldehydhelveticosidBenzaldehydhelveticosid [German]FG 20028719-23-55-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(phenylmethylene)-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-RefChem:301353DTXSID50951376(8xi,9xi)-3beta-[(3,4-O-Benzylidene-2,6-dideoxy-beta-D-glycero-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide3-[(3,4-O-Benzylidene-2,6-dideoxyhexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide3β-[(3-O,4-O-Phenylmethylene-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5β-card-20(22)-enolideCard-20(22)-enolide, 3-[[2,6-dideoxy-3,4-O-(phenylmethylene)-β-D-ribo-hexopyranosyl]oxy]-5,14-dihydroxy-19-oxo-, (3β,5β)-
Database identifiers
- CAS
28719-23-5- PubChem CID
- 34310
- DTXSID
DTXSID50951376
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,210
Physicochemical properties
- Melting point
- 138 · 138-140 °C
- Boiling point
- 777.5 · 777.5±60.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 13.78 · 13.78±0.70(Predicted)
- Toxicity
- 1036 ug/kg · LDLo intravenous in cat: 1036ug/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LDLo intravenous in cat: 1036ug/kg
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Compound notes
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