18beta-Olean-12-ene-3beta,11xi,30-triol-3-O-beta-D-glucopyranosyl(1-2)beta-D-glucopyranoside

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Basic information

CAS: 134250-16-1
Standard SMILES: CC1(C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(O)C=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: CGWSUZFSADHCPF-LZILMHEWSA-N
Molecular formula: C42H70O13
Average molar mass: 783 g/mol
Monoisotopic mass: 782.48164228

Names & identifiers

Preferred name: 18beta-Olean-12-ene-3beta,11xi,30-triol-3-O-beta-D-glucopyranosyl(1-2)beta-D-glucopyranoside
IUPAC: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-14-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Names & synonyms

134250-16-118beta-Olean-12-ene-3beta,11xi,30-triol-3-O-beta-D-glucopyranosyl(1-2)beta-D-glucopyranosidebeta-D-Glucopyranoside, (3b,20b)-11,29-dihydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-DTXSID7092854011,29-Dihydroxyolean-12-en-3-yl 2-O-hexopyranosylhexopyranoside11,30-Dihydroxyolean-12-en-3beta-yl 2-O-beta-D-glucopyranosyl-alpha-D-glucopyranoside(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-14-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol.beta.-D-Glucopyranoside, (3b,20b)-11,29-dihydroxyolean-12-en-3-yl 2-O-.beta.-D-glucopyranosyl-18.beta.-Olean-12-ene-3.beta.,11.xi.,30-triol-3-O-.beta.-D-glucopyranosyl(1->2).beta.-D-glucopyranoside

Database identifiers

CAS: 134250-16-1
PubChem CID: 452867
DTXSID: DTXSID70928540

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 219 Å²
Hydrogen bond donors: 9
Hydrogen bond acceptors: 13
Rotatable bonds: 7
Heavy atoms: 55
Formal charge: 0
Complexity: 1,440

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Compound notes

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