3-O-((xylopyranosyl-1-3-xylopyranosyl-1-4-rhamnopyranosyl-1-2)-(rhamnopyranosyl-1-4)-glucopyranosyl)-3,16-trihydroxy-olean-12-en-28-oic acid

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Basic information

CAS: 141258-70-0
Standard SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)[C@@H](O)C[C@]6(C(=O)O)[C@H](O)C[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CWQACIQLLFTKEN-UDKDRZGUSA-N
Molecular formula: C58H94O26
Average molar mass: 1,207.3 g/mol
Monoisotopic mass: 1,206.6033331

Overview

structure given in first source; isolated from Acacia auriculiformis

Names & identifiers

Preferred name: 3-O-((xylopyranosyl-1-3-xylopyranosyl-1-4-rhamnopyranosyl-1-2)-(rhamnopyranosyl-1-4)-glucopyranosyl)-3,16-trihydroxy-olean-12-en-28-oic acid
IUPAC: (3S,4aR,5R,6aR,6aS,6bR,10S,12aR,14bR)-3,5-dihydroxy-10-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-3,4-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
English name: 3-O-((xylopyranosyl-1-3-xylopyranosyl-1-4-rhamnopyranosyl-1-2)-(rhamnopyranosyl-1-4)-glucopyranosyl)-3,16-trihydroxyolean-12-en-28-oic acid
Molecular formula: C58H94O26
Molecular weight: 1207.36

Names & synonyms

141258-70-03-O-((xylopyranosyl-1-3-xylopyranosyl-1-4-rhamnopyranosyl-1-2)-(rhamnopyranosyl-1-4)-glucopyranosyl)-3,16-trihydroxy-olean-12-en-28-oic acidRefChem:95084Xxrrg-thoe3-O-((xylopyranosyl-1-3-xylopyranosyl-1-4-rhamnopyranosyl-1-2)-(rhamnopyranosyl-1-4)-glucopyranosyl)-3,16-trihydroxyolean-12-en-28-oic acidOlean-12-en-28-oic acid, 3-[(O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-[O-β-D-xylopyranosyl-(1→3)-O-β-D-xylopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→2)]-β-D-glucopyranosyl)oxy]-16,21-dihydroxy-, (3β,16α,21β)- (9CI)

Database identifiers

CAS: 141258-70-0
PubChem CID: 197447

Properties

Computed structural properties

XLogP: -1.3
Topological polar surface area: 413 Å²
Hydrogen bond donors: 15
Hydrogen bond acceptors: 26
Rotatable bonds: 12
Heavy atoms: 84
Formal charge: 0
Complexity: 2,360

Physicochemical properties

Density: 1.49 · 1.49±0.1 g/cm3(Predicted)
pka: 4.23 · 4.23±0.70(Predicted)

Related reactions

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Compound notes

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