5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(1-phenylbutylidene)-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-9-oxo-
Basic information
- CAS
35919-82-5- Standard SMILES
CCCC1(c2ccccc2)OC2C[C@H](O[C@H]3CC[C@]4(C=O)C5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)C5CC[C@]4(O)C3)OC(C)[C@H]2O1- InChIKey
FZSCXXRCCXPHSI-KTERBZBKSA-N- Molecular formula
- C39H52O9
- Average molar mass
- 664.8 g/mol
- Monoisotopic mass
- 664.36113323
Names & identifiers
- Preferred name
- 5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(1-phenylbutylidene)-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-9-oxo-
- IUPAC
- (3S,5S,10S,13R,14S,17R)-3-[[(3aR,6R)-4-methyl-2-phenyl-2-propyl-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-(1-Phenylbutylidene)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-5,14-dihydroxy-19-oxo-5β-card-20(22)-enolide
- Molecular formula
- C39H52O9
- Molecular weight
- 664.84
Names & synonyms
ButyrophenonhelveticosidButyrophenonhelveticosid [German]FG 27435919-82-55-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(1-phenylbutylidene)-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-9-oxo-RefChem:301349DTXSID10957334(8xi,9xi)-3beta-{[2,6-Dideoxy-3,4-O-(1-phenylbutylidene)-beta-D-glycero-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide3-{[2,6-Dideoxy-3,4-O-(1-phenylbutylidene)hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide3β-[[3-O,4-O-(1-Phenylbutylidene)-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-(1-phenylbutylidene)-β-D-ribo-hexopyranosyl]oxy]-5,14-dihydroxy-19-oxo-, (3β,5β)- (9CI)
Database identifiers
- CAS
35919-82-5- PubChem CID
- 37310
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,300
Physicochemical properties
- Boiling point
- 789.9 · 789.9±60.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 13.78 · 13.78±0.70(Predicted)
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Compound notes
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