[(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-azanylethyl)-10-[(2S,3S)-3-ethyl-6-oxidanylidene-2,3-dihydropyran-2-yl]-5,8-bis(oxidanyl)-7-phosphonooxy-deca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate

Systemtic Name: [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-azanylethyl)-10-[(2S,3S)-3-ethyl-6-oxidanylidene-2,3-dihydropyran-2-yl]-5,8-bis(oxidanyl)-7-phosphonooxy-deca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate Openeye Name: [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxy-deca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate CAS Name: (6S)-6-methyloctanoic acid [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] ester IUPAC Name: [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate Traditional Name: (6S)-6-methylcaprylic acid [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-keto-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxy-deca-1,3,9-trienyl]cyclohexyl] ester Formula: C34H56NO10P MolecularWeight: 669.782901

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1C=CC(=O)OC1C=CC(CCN)(C(CC(C=CC=CC2CCCC(C2)OC(=O)CCCCC(C)CC)O)OP(=O)(O)O)O

Isomeric SMILES

CC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@](CCN)([C@@H](C[C@H](/C=C\C=C/[C@@H]2CCC[C@@H](C2)OC(=O)CCCC[C@@H](C)CC)O)OP(=O)(O)O)O

InChI

InChI=1S/C34H56NO10P/c1-4-25(3)11-6-9-16-32(37)43-29-15-10-13-26(23-29)12-7-8-14-28(36)24-31(45-46(40,41)42)34(39,21-22-35)20-19-30-27(5-2)17-18-33(38)44-30/h7-8,12,14,17-20,25-31,36,39H,4-6,9-11,13,15-16,21-24,35H2,1-3H3,(H2,40,41,42)/b12-7-,14-8-,20-19+/t25-,26+,27-,28-,29-,30-,31+,34-/m0/s1