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

Systemtic Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,11S,12aS,14bR)-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylate Openeye Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,11S,12aS,14bR)-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylate CAS Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,11S,12aS,14bR)-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-3,4-dihydroxy-2-oxanecarboxylic acid methyl ester IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,11S,12aS,14bR)-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate Traditional Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,11S,12aS,14bR)-9-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-4,11-dimethylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid methyl ester Formula: C49H80O19 MolecularWeight: 973.1481

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)CO)C)C)C)C)C(=O)OC)O)O)CO)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]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5(C([C@@]4(C)CO)CC[C@@]6(C5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@](C[C@H]8O)(C)CO)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O

InChI

InChI=1S/C49H80O19/c1-22-30(54)32(56)36(60)41(63-22)67-38-33(57)31(55)25(19-50)64-42(38)68-39-35(59)34(58)37(40(61)62-8)66-43(39)65-29-12-13-46(4)26(47(29,5)21-52)11-14-49(7)27(46)10-9-23-24-17-44(2,20-51)18-28(53)45(24,3)15-16-48(23,49)6/h9,22,24-39,41-43,50-60H,10-21H2,1-8H3/t22-,24-,25+,26?,27?,28+,29-,30-,31+,32+,33-,34-,35-,36+,37-,38+,39+,41-,42-,43+,44-,45+,46-,47+,48+,49+/m0/s1