methyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5S)-3-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-trisulfooxy-oxan-2-yl]oxy-4,5-disulfooxy-oxan-2-yl]oxy-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Systemtic Name: methyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5S)-3-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-trisulfooxy-oxan-2-yl]oxy-4,5-disulfooxy-oxan-2-yl]oxy-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate Openeye Name: methyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5S)-3-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-trisulfooxy-tetrahydropyran-2-yl]oxy-4,5-disulfooxy-tetrahydropyran-2-yl]oxy-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CAS Name: (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-[[(2S,3R,4R,5S)-3-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-trisulfooxy-2-oxanyl]oxy]-4,5-disulfooxy-2-oxanyl]oxy]-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid methyl ester IUPAC Name: methyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5S)-3-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxy-4,5-disulfooxyoxan-2-yl]oxy-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate Traditional Name: (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5S)-3-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-trisulfoxy-tetrahydropyran-2-yl]oxy-4,5-disulfoxy-tetrahydropyran-2-yl]oxy-9-(sulfoxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid methyl ester Formula: C42H68O30S6 MolecularWeight: 1245.36132

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)COS(=O)(=O)O)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC)C)C)C)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@@]3(C)COS(=O)(=O)O)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)OC)C)C)C)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C42H68O30S6/c1-22-29(69-75(50,51)52)31(71-77(56,57)58)33(72-78(59,60)61)35(65-22)67-32-30(70-76(53,54)55)25(68-74(47,48)49)20-63-34(32)66-28-12-13-38(4)26(39(28,5)21-64-73(44,45)46)11-14-41(7)27(38)10-9-23-24-19-37(2,3)15-17-42(24,36(43)62-8)18-16-40(23,41)6/h9,22,24-35H,10-21H2,1-8H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/t22-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,38-,39+,40+,41+,42-/m0/s1