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5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(1-methyl-3-phenylpropylidene)-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-

HCID 215533
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

CAS
35811-07-5
Standard SMILES
CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC2OC(C)(CCc3ccccc3)OC12
InChIKey
BQDMWMVXZLOEKH-UHFFFAOYSA-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-methyl-3-phenylpropylidene)-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-
IUPAC
3-[[2,4-dimethyl-2-(2-phenylethyl)-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

Names & synonyms

Benzylacetonhelveticosid [German]Benzylacetonhelveticosid35811-07-55-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(1-methyl-3-phenylpropylidene)-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-RefChem:301348DTXSID409572013-{[2,6-dideoxy-3,4-o-(1-methyl-3-phenylpropylidene)hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide

Database identifiers

CAS
35811-07-5
PubChem CID
215533
DTXSID
DTXSID40957201

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

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Compound notes

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