(3I(2),5I+/-,25R)-3-[(O-I(2)-L-Arabinopyranosyl-(1a6)-O-[I(2)-D-xylopyranosyl-(1a4)]-I(2)-D-glucopyranosyl)oxy]-26-(I(2)-D-glucopyranosyloxy)-23-(hydroxymethyl)furost-20(22)-en-6-one

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Basic information

CAS: 187144-80-5
Standard SMILES: CC1=C(C(CO)C[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO[C@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChIKey: VUAXPLNAPPGWDL-GBBSSDMXSA-N
Molecular formula: C50H80O23
Average molar mass: 1,049.2 g/mol
Monoisotopic mass: 1,048.50903879

Names & identifiers

Preferred name: (3I(2),5I+/-,25R)-3-[(O-I(2)-L-Arabinopyranosyl-(1a6)-O-[I(2)-D-xylopyranosyl-(1a4)]-I(2)-D-glucopyranosyl)oxy]-26-(I(2)-D-glucopyranosyloxy)-23-(hydroxymethyl)furost-20(22)-en-6-one
IUPAC: (1R,2S,4S,8S,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-[(4R)-1-hydroxy-4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one

Names & synonyms

DTXSID701099435(3I(2),5I+/-,25R)-3-[(O-I(2)-L-Arabinopyranosyl-(1a6)-O-[I(2)-D-xylopyranosyl-(1a4)]-I(2)-D-glucopyranosyl)oxy]-26-(I(2)-D-glucopyranosyloxy)-23-(hydroxymethyl)furost-20(22)-en-6-one187144-80-5

Database identifiers

CAS: 187144-80-5
PubChem CID: 165366243
DTXSID: DTXSID701099435

Properties

Computed structural properties

XLogP: -3.6
Topological polar surface area: 363 Å²
Hydrogen bond donors: 13
Hydrogen bond acceptors: 23
Rotatable bonds: 15
Heavy atoms: 73
Formal charge: 0
Complexity: 1,930

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Compound notes

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