O2-tert-butyl O4-[(3R,4S,5R,8S,9S,12R)-12-[(3R,4S,6R,9S,10S)-3,9-dimethyl-4-[(3S)-3-methylpent-4-enyl]-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-methylpent-4-enyl]-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-methylpent-4-enyl]-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-methylpent-4-enyl]-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-methylpent-4-enyl]-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)-10-[(3R,4S,6R,9S,10S)-3,9-dimethyl-4-[(3S)-3-methylpent-4-enyl]-5,11-dioxaspiro[5.5]undecan-10-yl]-3,7-dihydroxy-1-isopropyl-5-keto-2-methoxy-6-methyl-undecyl] ester O1-ethyl ester Formula: C47H80O13 MolecularWeight: 853.1303

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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=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=C)C)C)O)O)OC)C(C)C)O)\C(=O)OC(C)(C)C)/C

InChI

InChI=1S/C47H80O13/c1-15-28(5)17-20-38-29(6)21-23-47(58-38)24-22-31(8)42(59-47)30(7)18-19-34(48)32(9)35(49)25-37(51)43(55-14)41(27(3)4)57-39(52)26-36(50)40(33(10)44(53)56-16-2)45(54)60-46(11,12)13/h15,27-32,34,36-38,41-43,48,50-51H,1,16-26H2,2-14H3/b40-33-/t28-,29-,30-,31+,32+,34+,36-,37-,38+,41-,42+,43+,47-/m1/s1