O2-tert-butyl O4-[(3R,4S,5R,8S,9S,12R)-12-[(3R,4S,6R,9S,10S)-3,9-dimethyl-4-[(3S)-3-methyl-4-oxidanylidene-pentyl]-5,11-dioxaspiro[5.5]undecan-10-yl]-4-methoxy-2,8-dimethyl-5,9-bis(oxidanyl)-7-oxidanylidene-tridecan-3-yl] O1-ethyl (Z,3R)-1-methyl-3-oxidanyl-but-1-ene-1,2,4-tricarboxylate

Systemtic Name: O2-tert-butyl O4-[(3R,4S,5R,8S,9S,12R)-12-[(3R,4S,6R,9S,10S)-3,9-dimethyl-4-[(3S)-3-methyl-4-oxidanylidene-pentyl]-5,11-dioxaspiro[5.5]undecan-10-yl]-4-methoxy-2,8-dimethyl-5,9-bis(oxidanyl)-7-oxidanylidene-tridecan-3-yl] O1-ethyl (Z,3R)-1-methyl-3-oxidanyl-but-1-ene-1,2,4-tricarboxylate Openeye Name: O2-tert-butyl O4-[(1R,2S,3R,6S,7S,10R)-10-[(3R,4S,6R,9S,10S)-3,9-dimethyl-4-[(3S)-3-methyl-4-oxo-pentyl]-5,11-dioxaspiro[5.5]undecan-10-yl]-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-undecyl] O1-ethyl (Z,3R)-3-hydroxy-1-methyl-but-1-ene-1,2,4-tricarboxylate CAS Name: (Z,3R)-3-hydroxy-1-methyl-1-butene-1,2,4-tricarboxylic acid O2-tert-butyl ester O4-[(3R,4S,5R,8S,9S,12R)-12-[(3R,4S,6R,9S,10S)-3,9-dimethyl-4-[(3S)-3-methyl-4-oxopentyl]-5,11-dioxaspiro[5.5]undecan-10-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] ester O1-ethyl ester IUPAC Name: 2-O-tert-butyl 4-O-[(3R,4S,5R,8S,9S,12R)-12-[(3R,4S,6R,9S,10S)-3,9-dimethyl-4-[(3S)-3-methyl-4-oxopentyl]-5,11-dioxaspiro[5.5]undecan-10-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 1-O-ethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate Traditional Name: (Z,3R)-3-hydroxy-1-methyl-but-1-ene-1,2,4-tricarboxylic acid O2-tert-butyl ester O4-[(1R,2S,3R,6S,7S,10R)-3,7-dihydroxy-1-isopropyl-5-keto-10-[(3R,4S,6R,9S,10S)-4-[(3S)-4-keto-3-methyl-pentyl]-3,9-dimethyl-5,11-dioxaspiro[5.5]undecan-10-yl]-2-methoxy-6-methyl-undecyl] ester O1-ethyl ester Formula: C47H80O14 MolecularWeight: 869.1297

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(=C(C(CC(=O)OC(C(C)C)C(C(CC(=O)C(C)C(CCC(C)C1C(CCC2(O1)CCC(C(O2)CCC(C)C(=O)C)C)C)O)O)OC)O)C(=O)OC(C)(C)C)C

Isomeric SMILES

CCOC(=O)/C(=C(/[C@@H](CC(=O)O[C@@H]([C@H]([C@@H](CC(=O)[C@@H](C)[C@H](CC[C@@H](C)[C@H]1[C@H](CC[C@]2(O1)CC[C@H]([C@@H](O2)CC[C@H](C)C(=O)C)C)C)O)O)OC)C(C)C)O)\C(=O)OC(C)(C)C)/C

InChI

InChI=1S/C47H80O14/c1-15-57-44(54)32(9)40(45(55)61-46(11,12)13)36(51)25-39(53)58-41(26(2)3)43(56-14)37(52)24-35(50)31(8)34(49)18-16-29(6)42-30(7)21-23-47(60-42)22-20-28(5)38(59-47)19-17-27(4)33(10)48/h26-31,34,36-38,41-43,49,51-52H,15-25H2,1-14H3/b40-32-/t27-,28+,29+,30-,31-,34-,36+,37+,38-,41+,42-,43-,47+/m0/s1