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

Systemtic Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-2-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid Openeye Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-2-hydroxy-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]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid CAS Name: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5S,6R)-2-[[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-2-hydroxy-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]-3,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-2-hydroxy-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]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid Traditional Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-2-hydroxy-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]-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid Formula: C48H76O20 MolecularWeight: 973.10504

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C(=O)O)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C

Isomeric SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H](C3(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)O)O)C

InChI

InChI=1S/C48H76O20/c1-43(2)12-14-48(42(61)62)15-13-46(6)20(21(48)16-43)8-9-26-45(5)17-22(51)37(44(3,4)25(45)10-11-47(26,46)7)68-41-33(58)35(28(53)24(19-50)64-41)66-40-32(57)34(27(52)23(18-49)63-40)65-39-31(56)29(54)30(55)36(67-39)38(59)60/h8,21-37,39-41,49-58H,9-19H2,1-7H3,(H,59,60)(H,61,62)/t21-,22-,23+,24+,25-,26+,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,39+,40-,41-,45-,46+,47+,48-/m0/s1