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

Systemtic Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,4S,5R)-3,4-bis[[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy]-5-oxidanyl-oxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-8-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylate Openeye Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxycarbonyl-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]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate CAS Name: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy-oxomethyl]-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]-3,4,5-trihydroxy-2-oxanecarboxylic acid methyl ester IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylate Traditional Name: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxycarbonyl-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]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid methyl ester Formula: C54H86O22 MolecularWeight: 1087.24744

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(COC(C2OC3C(C(C(C(O3)C)O)O)O)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5O)C)C)(C)C)OC9C(C(C(C(O9)C(=O)OC)O)O)O)C)(C)C)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[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)OC(=O)[C@]45CCC(CC4C6=CCC7[C@]8(CC[C@@H](C(C8CC[C@]7([C@@]6(C[C@H]5O)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)OC)O)O)O)C)(C)C)O)O)O)O

InChI

InChI=1S/C54H86O22/c1-22-31(57)33(59)37(63)44(70-22)73-40-26(55)21-69-47(42(40)75-45-38(64)34(60)32(58)23(2)71-45)76-48(67)54-18-17-49(3,4)19-25(54)24-11-12-28-51(7)15-14-30(72-46-39(65)35(61)36(62)41(74-46)43(66)68-10)50(5,6)27(51)13-16-52(28,8)53(24,9)20-29(54)56/h11,22-23,25-42,44-47,55-65H,12-21H2,1-10H3/t22-,23-,25?,26+,27?,28?,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42+,44-,45-,46+,47-,51-,52+,53+,54+/m0/s1