[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-1-oxidanyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Systemtic Name: [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-1-oxidanyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate Openeye Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CAS Name: (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate Traditional Name: (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfoxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester Formula: C36H58O12S MolecularWeight: 714.90352

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OS(=O)(=O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O

Isomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OS(=O)(=O)O)C)C)C2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

InChI

InChI=1S/C36H58O12S/c1-19-10-15-36(30(41)47-29-27(40)26(39)25(38)21(18-37)46-29)17-16-33(5)20(28(36)35(19,7)42)8-9-23-32(4)13-12-24(48-49(43,44)45)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-40,42H,9-18H2,1-7H3,(H,43,44,45)/t19-,21-,22?,23?,24+,25-,26+,27-,28?,29+,32+,33-,34-,35-,36+/m1/s1