3-{[4-O-(6-Deoxyhexopyranosyl)hexopyranosyl]oxy}-5,14-dihydroxy-19-oxobufa-20,22-dienolide

HCID 25838

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Basic information

CAS: 12626-45-8
Standard SMILES: C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3CC[C@]4(C=O)C5CC[C@]6(C)[C@@H](c7ccc(=O)oc7)CC[C@]6(O)C5CC[C@]4(O)C3)O[C@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FTYPVGIUGXFIID-JOFORUBPSA-N
Molecular formula: C36H52O15
Average molar mass: 724.8 g/mol
Monoisotopic mass: 724.33062095

Names & identifiers

Preferred name: 3-{[4-O-(6-Deoxyhexopyranosyl)hexopyranosyl]oxy}-5,14-dihydroxy-19-oxobufa-20,22-dienolide
IUPAC: (3S,5S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Names & synonyms

DTXSID0092548112626-45-83-{[4-O-(6-Deoxyhexopyranosyl)hexopyranosyl]oxy}-5,14-dihydroxy-19-oxobufa-20,22-dienolide(8xi,9xi)-3beta-{[4-O-(6-Deoxy-beta-D-glucopyranosyl)-beta-L-gulopyranosyl]oxy}-5,14-dihydroxy-19-oxo-5beta-bufa-20,22-dienolide

Database identifiers

CAS: 12626-45-8
PubChem CID: 25838
DTXSID: DTXSID00925481

Properties

Computed structural properties

XLogP: -2.3
Topological polar surface area: 242 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 15
Rotatable bonds: 7
Heavy atoms: 51
Formal charge: 0
Complexity: 1,410

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