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

Systemtic Name: (2S,3R,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,14bR)-8a-carboxy-4-methanoyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2S,3R,4R,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxane-2-carboxylic acid Openeye Name: (2S,3R,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,14bR)-8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid CAS Name: (2S,3R,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,14bR)-8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[[(2S,3R,4R,5R)-3,5-dihydroxy-4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanecarboxylic acid IUPAC Name: (2S,3R,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,14bR)-8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid Traditional Name: (2S,3R,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,14bR)-8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid Formula: C53H82O23 MolecularWeight: 1087.20438

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(C(C(OC3C(=O)O)OC4CCC5(C(C4(C)C=O)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O

Isomeric SMILES

C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O[C@H]4CC[C@]5(C([C@@]4(C)C=O)CC[C@@]6(C5CC=C7C6(CC[C@@]8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O)O

InChI

InChI=1S/C53H82O23/c1-22-30(57)32(59)34(61)44(70-22)73-38-25(56)20-69-43(36(38)63)75-40-39(74-45-35(62)33(60)31(58)26(19-54)71-45)37(64)46(76-41(40)42(65)66)72-29-11-12-49(4)27(50(29,5)21-55)10-13-52(7)28(49)9-8-23-24-18-48(2,3)14-16-53(24,47(67)68)17-15-51(23,52)6/h8,21-22,24-41,43-46,54,56-64H,9-20H2,1-7H3,(H,65,66)(H,67,68)/t22-,24?,25-,26-,27?,28?,29+,30+,31+,32-,33-,34-,35-,36-,37-,38-,39+,40-,41+,43+,44+,45+,46-,49+,50-,51?,52-,53+/m1/s1