2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-carboxy-3,5-bis(oxidanyl)-5-oxidanylidene-pentanoyl]oxy-2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxidanylidene-cyclohex-3-en-1-yl]oxy-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid

Systemtic Name: 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-carboxy-3,5-bis(oxidanyl)-5-oxidanylidene-pentanoyl]oxy-2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxidanylidene-cyclohex-3-en-1-yl]oxy-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid Openeye Name: 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxy-3,5-dihydroxy-5-oxo-pentanoyl)oxy-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxo-cyclohex-3-en-1-yl]oxy-2-oxo-ethyl]-2-hydroxy-butanedioic acid CAS Name: 2-[2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxy-3,5-dihydroxy-1,5-dioxopentoxy)-2,6,6-trimethyl-3-oxo-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxo-1-cyclohex-3-enyl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid IUPAC Name: 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxy-3,5-dihydroxy-5-oxopentanoyl)oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid Traditional Name: 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxy-3,5-dihydroxy-5-keto-pentanoyl)oxy-3-keto-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2-keto-3,5,5-trimethyl-cyclohex-3-en-1-yl]oxy-2-keto-ethyl]-2-hydroxy-succinic acid Formula: C52H64O16 MolecularWeight: 945.05496

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(CC(C1=O)OC(=O)CC(CC(=O)O)(C(=O)O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)OC(=O)CC(CC(=O)O)(C(=O)O)O)C)C)C

Isomeric SMILES

CC1=C(C(CC(C1=O)OC(=O)CC(O)(C(=O)O)CC(=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(CC2(C)C)OC(=O)CC(O)(C(=O)O)CC(=O)O)C)\C)\C)/C)/C

InChI

InChI=1S/C52H64O16/c1-31(17-13-19-33(3)21-23-37-35(5)45(59)39(25-49(37,7)8)67-43(57)29-51(65,47(61)62)27-41(53)54)15-11-12-16-32(2)18-14-20-34(4)22-24-38-36(6)46(60)40(26-50(38,9)10)68-44(58)30-52(66,48(63)64)28-42(55)56/h11-24,39-40,65-66H,25-30H2,1-10H3,(H,53,54)(H,55,56)(H,61,62)(H,63,64)/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+