Cucumarioside A6-2

HCID 177331

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Basic information

CAS: 178209-18-2
Standard SMILES: C=C(C)CCC[C@]1(C)OC(=O)C23CC[C@H]4C(=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@@H]31.[Na+].[Na+]
InChIKey: HIZHYZBTVOZQAI-YYADNWRZSA-L
Molecular formula: C59H90Na2O32S2
Average molar mass: 1,421.4 g/mol
Monoisotopic mass: 1,420.4652016

Names & identifiers

Preferred name: Cucumarioside A6-2
IUPAC: disodium;[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxan-2-yl]methyl sulfate

Names & synonyms

Cucumarioside A6-2178209-18-2Lanosta-7,25-dien-18-oic acid, 20-hydroxy-3-((O-3-O-methyl-6-O-sulfo-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-4)-O-(beta-D-xylopyranosyl-(1-2))-O-6-deoxy-beta-D-glucopyranosyl-(1-2)-4-O-sulfo-beta-D-xylopyranosyl)oxy)-16-oxo-, gamma-lactone, disodium salt, (3beta)-

Database identifiers

CAS: 178209-18-2
PubChem CID: 177331

Properties

Computed structural properties

Topological polar surface area: 497 Å²
Hydrogen bond donors: 10
Hydrogen bond acceptors: 32
Rotatable bonds: 19
Heavy atoms: 95
Formal charge: 0
Complexity: 2,940

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