4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]-4-oxidanylidene-butanoyl]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-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]-4-oxidanylidene-butanoyl]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-4-oxidanylidene-butanoic acid Openeye Name: 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]-4-oxo-butanoyl]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-4-oxo-butanoic acid CAS Name: 4-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy]-1,4-dioxobutoxy]-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]-4-oxobutanoic acid IUPAC Name: 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoyl]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-4-oxobutanoic acid Traditional Name: 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[(5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy]-4-keto-butanoyl]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-4-keto-butyric acid Formula: C58H71N5O13 MolecularWeight: 1046.21004

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(CC(C1=O)OC(=O)CCC(=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)CCC(=O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)C)C)C

Isomeric SMILES

CC1=C(C(CC(C1=O)OC(=O)CCC(=O)O)(C)C)/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)CCC(=O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)C)/C)/C

InChI

InChI=1S/C58H71N5O13/c1-34(17-13-19-36(3)21-23-40-38(5)50(69)42(29-57(40,7)8)74-47(67)26-25-45(64)65)15-11-12-16-35(2)18-14-20-37(4)22-24-41-39(6)51(70)43(30-58(41,9)10)75-48(68)28-27-46(66)73-31-44-52(71)53(72)56(76-44)63-33-62-49-54(59)60-32-61-55(49)63/h11-24,32-33,42-44,52-53,56,71-72H,25-31H2,1-10H3,(H,64,65)(H2,59,60,61)/b12-11+,17-13+,18-14+,23-21+,24-22+,34-15+,35-16+,36-19+,37-20+