30-Noroleana-12,20(29)-diene-23,28-dioic acid, 3-(beta-D-glucopyranuronosyloxy)-2-hydroxy-, 28-beta-D-glucopyranosyl ester, (2beta,3beta,4alpha)-

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Basic information

CAS: 214840-34-3
Standard SMILES: C=C1CC[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(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UDJQXYVUQBGNDM-CQZLEYNHSA-N
Molecular formula: C41H60O17
Average molar mass: 824.9 g/mol
Monoisotopic mass: 824.38305044

Names & identifiers

Preferred name: 30-Noroleana-12,20(29)-diene-23,28-dioic acid, 3-(beta-D-glucopyranuronosyloxy)-2-hydroxy-, 28-beta-D-glucopyranosyl ester, (2beta,3beta,4alpha)-
IUPAC: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

Names & synonyms

214840-34-330-Noroleana-12,20(29)-diene-23,28-dioic acid, 3-(beta-D-glucopyranuronosyloxy)-2-hydroxy-, 28-beta-D-glucopyranosyl ester, (2beta,3beta,4alpha)-DTXSID30110704428-I(2)-D-Glucopyranosyl (2I(2),3I(2),4I+/-)-3-(I(2)-D-glucopyranuronosyloxy)-2-hydroxy-30-noroleana-12,20(29)-diene-23,28-dioate

Database identifiers

CAS: 214840-34-3
PubChem CID: 102438529
DTXSID: DTXSID301107044
Nikkaji: J997.060F

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 290 Å²
Hydrogen bond donors: 10
Hydrogen bond acceptors: 17
Rotatable bonds: 8
Heavy atoms: 58
Formal charge: 0
Complexity: 1,700

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Compound notes

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