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

Systemtic Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8a-(acetyloxymethyl)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(2S,3R,4R,5S,6R)-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-8,9-bis(oxidanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-bis[[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy]-4-oxidanyl-oxane-2-carboxylic acid Openeye Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8a-(acetoxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-8,9-dihydroxy-4-(hydroxymethyl)-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-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]tetrahydropyran-2-carboxylic acid CAS Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8a-(acetyloxymethyl)-10-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(Z)-2-methyl-1-oxobut-2-enoxy]-2-oxanyl]oxy]-8,9-dihydroxy-4-(hydroxymethyl)-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-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanecarboxylic acid IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8a-(acetyloxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-8,9-dihydroxy-4-(hydroxymethyl)-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-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid Traditional Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8a-(acetoxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-4-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-carboxylic acid Formula: C61H96O28 MolecularWeight: 1277.39814

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Descriptors Computed from Structure

Canonical SMILES:

CC=C(C)C(=O)OC1C(OC(C(C1O)O)OC2C(C3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O)C

Isomeric SMILES

C/C=C(/C)\C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]2[C@@H]([C@@]3([C@@H](C[C@@]4(C(=CCC5[C@]4(CCC6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C3CC2(C)C)C)O)COC(=O)C)O)C

InChI

InChI=1S/C61H96O28/c1-11-24(2)51(79)85-44-25(3)81-52(42(74)39(44)71)89-49-48(76)61(23-80-26(4)65)28(18-56(49,5)6)27-12-13-32-57(7)16-15-34(58(8,22-64)31(57)14-17-59(32,9)60(27,10)19-33(61)66)84-55-46(87-54-41(73)38(70)36(68)30(21-63)83-54)43(75)45(47(88-55)50(77)78)86-53-40(72)37(69)35(67)29(20-62)82-53/h11-12,25,28-49,52-55,62-64,66-76H,13-23H2,1-10H3,(H,77,78)/b24-11-/t25-,28?,29-,30-,31?,32?,33-,34+,35-,36-,37+,38+,39-,40-,41-,42-,43+,44-,45+,46-,47+,48+,49+,52+,53+,54+,55-,57+,58-,59-,60-,61+/m1/s1