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

Systemtic Name: (2S,3S,4S,5R,6S)-6-[[(3S,6aR,6bS,7S,8R,8aR,9S,10R,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]-3-oxidanyl-oxan-2-yl]oxy-10-[(Z)-2-methylbut-2-enoyl]oxy-7,8-bis(oxidanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-oxane-2-carboxylic acid Openeye Name: (2S,3S,4S,5R,6S)-6-[[(3S,6aR,6bS,7S,8R,8aR,9S,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-9-[(2R,3S,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]tetrahydropyran-2-yl]oxy-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic a CAS Name: (2S,3S,4S,5R,6S)-6-[[(3S,6aR,6bS,7S,8R,8aR,9S,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-9-[[(2R,3S,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis[(Z)-2-methyl-1-oxobut-2-enoxy]-2-oxanyl]oxy]-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methyl-1-oxobut-2-enoxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-3-hydroxy-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanecarboxylic acid IUPAC Name: (2S,3S,4S,5R,6S)-6-[[(3S,6aR,6bS,7S,8R,8aR,9S,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-9-[(2R,3S,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid Traditional Name: (2S,3S,4S,5R,6S)-6-[[(3S,6aR,6bS,7S,8R,8aR,9S,10R,14bR)-7,8-dihydroxy-9-[(2R,3S,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]tetrahydropyran-2-yl]oxy-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-8a-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid Formula: C68H104O28 MolecularWeight: 1369.53656

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Descriptors Computed from Structure

Canonical SMILES:

CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)O)OC2C(C(CC3C2(C(C(C4(C3=CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)C(=CC)C)C

Isomeric SMILES

C/C=C(/C)\C(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)/C(=C\C)/C)O)O[C@@H]2[C@@H](C(CC3[C@]2([C@H]([C@H]([C@@]4(C3=CCC5[C@]4(CCC6[C@@]5(CC[C@@H](C6(C)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C)C

InChI

InChI=1S/C68H104O28/c1-15-28(4)56(83)90-46-31(7)86-61(45(78)48(46)91-57(84)29(5)16-2)96-54-53(95-58(85)30(6)17-3)63(8,9)24-33-32-18-19-37-65(12)22-21-38(64(10,11)36(65)20-23-66(37,13)67(32,14)51(79)52(80)68(33,54)27-71)89-62-50(94-60-43(76)41(74)39(72)34(25-69)87-60)47(44(77)49(93-62)55(81)82)92-59-42(75)40(73)35(26-70)88-59/h15-18,31,33-54,59-62,69-80H,19-27H2,1-14H3,(H,81,82)/b28-15-,29-16-,30-17-/t31-,33?,34+,35+,36?,37?,38-,39-,40+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-,54+,59+,60-,61+,62-,65-,66+,67-,68-/m0/s1