I(2)-D-Glucopyranosiduronic acid, (3I(2),4I+/-,16I+/-)-28-[(O-5-O-acetyl-I+/--L-arabinofuranosyl-(1a3)-O-[O-I(2)-D-xylopyranosyl-(1a4)-6-deoxy-I+/--L-mannopyranosyl-(1a2)]-4-O-acetyl-6-deoxy-I(2)-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl 2-O-I(2)-D-galactopyranosyl-, methyl ester

HCID 177828287

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Basic information

CAS: 223428-32-8
Standard SMILES: COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](C)[C@H](OC(C)=O)[C@H](O[C@@H]7O[C@@H](COC(C)=O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3[C@]2(C)C=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIKey: WDXOUDADETZGLM-PWKNRKCUSA-N
Molecular formula: C69H106O34
Average molar mass: 1,479.6 g/mol
Monoisotopic mass: 1,478.6565504

Names & identifiers

Preferred name: I(2)-D-Glucopyranosiduronic acid, (3I(2),4I+/-,16I+/-)-28-[(O-5-O-acetyl-I+/--L-arabinofuranosyl-(1a3)-O-[O-I(2)-D-xylopyranosyl-(1a4)-6-deoxy-I+/--L-mannopyranosyl-(1a2)]-4-O-acetyl-6-deoxy-I(2)-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl 2-O-I(2)-D-galactopyranosyl-, methyl ester
IUPAC: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

Names & synonyms

DTXSID801380863223428-32-8I(2)-D-Glucopyranosiduronic acid, (3I(2),4I+/-,16I+/-)-28-[(O-5-O-acetyl-I+/--L-arabinofuranosyl-(1a3)-O-[O-I(2)-D-xylopyranosyl-(1a4)-6-deoxy-I+/--L-mannopyranosyl-(1a2)]-4-O-acetyl-6-deoxy-I(2)-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl 2-O-I(2)-D-galactopyranosyl-, methyl ester

Database identifiers

CAS: 223428-32-8
PubChem CID: 177828287
DTXSID: DTXSID801380863

Properties

Computed structural properties

XLogP: -1.4
Topological polar surface area: 507 Å²
Hydrogen bond donors: 14
Hydrogen bond acceptors: 34
Rotatable bonds: 22
Heavy atoms: 103
Formal charge: 0
Complexity: 3,070

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