5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(2-methylcyclohexylidene)-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-

HCID 38416

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 40279-44-5
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)CC2OC3(CCCCC3C)O[C@H]12
InChIKey: URBSLDFGSZQQCW-JXCLTRMDSA-N
Molecular formula: C36H52O9
Average molar mass: 628.8 g/mol
Monoisotopic mass: 628.36113323

Names & identifiers

Preferred name: 5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(2-methylcyclohexylidene)-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-
IUPAC: (3S,5S,10S,13R,14S,17R)-3-[(3aR,6R)-2',4-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-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-(2-Methylcyclohexylidene)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-5,14-dihydroxy-19-oxo-5β-card-20(22)-enolide
Molecular formula: C36H52O9
Molecular weight: 628.8

Names & synonyms

40279-44-55-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(2-methylcyclohexylidene)-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-RefChem:10726802-MethylcyclohexanonhelveticosidFG 2032-Methylcyclohexanonhelveticosid [German]DTXSID801384308FG-2033β-[[3-O,4-O-(2-Methylcyclohexylidene)-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-(2-methylcyclohexylidene)-β-D-ribo-hexopyranosyl]oxy]-5,14-dihydroxy-19-oxo-, (3β,5β)- (9CI)

Database identifiers

CAS: 40279-44-5
PubChem CID: 38416
DTXSID: DTXSID801384308

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 121 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 9
Rotatable bonds: 4
Heavy atoms: 45
Formal charge: 0
Complexity: 1,250

Physicochemical properties

Boiling point: 764.6 · 764.6±60.0 °C(Predicted)
Density: 1.29 · 1.29±0.1 g/cm3(Predicted)
pka: 13.78 · 13.78±0.70(Predicted)

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…