(2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

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Basic information

CAS: 168111-48-6
Standard SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](OC(OCC(=O)O)C(O)C(=O)O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]2C1
InChIKey: GNCYMXULNXKROG-QOOHMOHJSA-N
Molecular formula: C47H72O20
Average molar mass: 957.1 g/mol
Monoisotopic mass: 956.46169468

Names & identifiers

Preferred name: (2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
IUPAC: (2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

Names & synonyms

(2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acidSCHEMBL29726783alpha-D-Glucopyranosiduronic acid,(3alpha)-28-(alpha-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)- 2-hydroxyethyl)-

Database identifiers

CAS: 168111-48-6
PubChem CID: 178118

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 326 Å²
Hydrogen bond donors: 10
Hydrogen bond acceptors: 20
Rotatable bonds: 14
Heavy atoms: 67
Formal charge: 0
Complexity: 1,920

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Compound notes

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