2-[[(3S,6aR,6bS,14bR)-8a-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethyloxy)ethanoic acid

Systemtic Name: 2-[[(3S,6aR,6bS,14bR)-8a-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethyloxy)ethanoic acid Openeye Name: 2-[[(3S,6aR,6bS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethyloxy)acetic acid CAS Name: 2-[[(3S,6aR,6bS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[oxo-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]methyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethyloxy)acetic acid IUPAC Name: 2-[[(3S,6aR,6bS,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]-2-(carboxymethyloxy)acetic acid Traditional Name: 2-[[(3S,6aR,6bS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethyloxy)acetic acid Formula: C40H62O13 MolecularWeight: 750.91248

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(C(=O)O)OCC(=O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C

Isomeric SMILES

C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CCC5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)OC(C(=O)O)OCC(=O)O

InChI

InChI=1S/C40H62O13/c1-35(2)14-16-40(34(49)53-32-30(46)29(45)28(44)23(19-41)51-32)17-15-38(6)21(22(40)18-35)8-9-25-37(5)12-11-26(52-33(31(47)48)50-20-27(42)43)36(3,4)24(37)10-13-39(25,38)7/h8,22-26,28-30,32-33,41,44-46H,9-20H2,1-7H3,(H,42,43)(H,47,48)/t22?,23-,24?,25?,26+,28-,29+,30-,32+,33?,37+,38-,39-,40?/m1/s1