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

Systemtic Name: [(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] (4aS,6bR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-oxidanyl-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate Openeye Name: [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] (4aS,6bR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CAS Name: (4aS,6bR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl] ester IUPAC Name: [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6bR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate Traditional Name: (4aS,6bR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfoxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] ester Formula: C42H68O17S MolecularWeight: 877.04412

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)COS(=O)(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C

Isomeric SMILES

C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2CC=C4C3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)COS(=O)(=O)O)O

InChI

InChI=1S/C42H68O17S/c1-37(2)13-15-42(36(51)59-35-33(50)31(48)29(46)24(58-35)19-55-34-32(49)30(47)28(45)23(18-43)57-34)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(44)39(4,20-56-60(52,53)54)25(38)9-12-41(26,40)6/h7,22-35,43-50H,8-20H2,1-6H3,(H,52,53,54)/t22-,23+,24+,25?,26?,27-,28+,29+,30+,31+,32+,33+,34+,35-,38-,39-,40?,41+,42-/m0/s1