methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-10-oxidanyl-9-[(2S,3R,4S,5S)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-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,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-10-oxidanyl-9-[(2S,3R,4S,5S)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-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,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-10-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-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,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-10-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-oxanyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[[(2S,3R,4S,5S)-4,5-dihydroxy-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,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-10-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-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,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-10-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-4,11-dimethylol-9-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-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: C53H86O23 MolecularWeight: 1091.23614

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8OC9C(C(C(CO9)O)O)O)O)(C)CO)C)C)C)C)C(=O)OC)O)O)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](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@]([C@H]([C@H]8O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)(C)CO)C)C)C)C)C(=O)OC)O)O)O)O)O)O)O

InChI

InChI=1S/C53H86O23/c1-22-30(58)33(61)37(65)45(71-22)74-39-32(60)26(57)19-70-46(39)75-40-35(63)34(62)38(43(67)68-8)73-47(40)72-29-12-13-50(4)27(51(29,5)21-55)11-14-53(7)28(50)10-9-23-24-17-48(2,20-54)41(66)42(49(24,3)15-16-52(23,53)6)76-44-36(64)31(59)25(56)18-69-44/h9,22,24-42,44-47,54-66H,10-21H2,1-8H3/t22-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34-,35-,36+,37+,38-,39+,40+,41-,42+,44-,45-,46-,47+,48+,49+,50-,51+,52+,53+/m0/s1