tetrasodium [3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-phosphonatooxy-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-yl] phosphate

Systemtic Name: tetrasodium [3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-phosphonatooxy-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-yl] phosphate Openeye Name: tetrasodium [3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-phosphonatooxy-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-yl] phosphate CAS Name: tetrasodium [3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-phosphonatooxy-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1-cyclohex-2-enyl] phosphate IUPAC Name: tetrasodium [3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-phosphonatooxycyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-yl] phosphate Traditional Name: tetrasodium [3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-phosphato-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-yl] phosphate Formula: C40H54Na4O8P2 MolecularWeight: 816.758562

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(CC(C1)OP(=O)([O-])[O-])(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)OP(=O)([O-])[O-])C)C)C.[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=C(C(CC(C1)OP(=O)([O-])[O-])(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CC(CC2(C)C)OP(=O)([O-])[O-])C)/C)/C.[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C40H58O8P2.4Na/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(27-39(37,7)8)47-49(41,42)43)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(28-40(38,9)10)48-50(44,45)46;;;;/h11-25,35-37H,26-28H2,1-10H3,(H2,41,42,43)(H2,44,45,46);;;;/q;4*+1/p-4/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+;;;;