O4a-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] O2-methyl (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-9-(hydroxymethyl)-10-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-3-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-2,6a,6b,9,12a-pentamethyl-11-oxidanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate

Systemtic Name: O4a-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] O2-methyl (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-9-(hydroxymethyl)-10-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-3-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-2,6a,6b,9,12a-pentamethyl-11-oxidanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate Openeye Name: O2-methyl O4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-11-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate CAS Name: (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-11-hydroxy-10-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid O2-methyl ester O4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester IUPAC Name: 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-11-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate Traditional Name: (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-11-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-methylol-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6a,6b,9,12a-pentamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid O2-methyl ester O4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester Formula: C54H86O26 MolecularWeight: 1151.24504

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C(=O)OC

Isomeric SMILES

C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)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)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C(=O)OC

InChI

InChI=1S/C54H86O26/c1-49(47(70)72-6)11-13-54(48(71)80-45-39(69)36(66)33(63)27(18-56)75-45)14-12-52(4)22(23(54)15-49)7-8-30-50(2)16-24(59)42(51(3,21-58)29(50)9-10-53(30,52)5)79-46-41(78-43-37(67)31(61)25(60)20-73-43)40(34(64)28(19-57)76-46)77-44-38(68)35(65)32(62)26(17-55)74-44/h7,23-46,55-69H,8-21H2,1-6H3/t23-,24+,25-,26-,27-,28-,29?,30-,31+,32-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,43+,44+,45+,46+,49-,50+,51+,52-,53-,54+/m1/s1