[2-[4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-butanoyl]oxy-3-[(E)-octadec-9-enoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate

Systemtic Name: [2-[4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-butanoyl]oxy-3-[(E)-octadec-9-enoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate Openeye Name: [2-[4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoyl]oxy-3-[(E)-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate CAS Name: [2-[4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,4-dioxobutoxy]-3-[(E)-1-oxooctadec-9-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate IUPAC Name: [2-[4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]oxy-3-[(E)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate Traditional Name: [2-[4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-keto-butanoyl]oxy-3-[(E)-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate Formula: C57H100NO10P MolecularWeight: 990.378361

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C57H100NO10P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-53(59)64-42-48(43-66-69(62,63)65-40-39-58(7,8)9)68-55(61)34-33-54(60)67-47-35-37-56(5)46(41-47)29-30-49-51-32-31-50(45(4)27-25-26-44(2)3)57(51,6)38-36-52(49)56/h17-18,29,44-45,47-52H,10-16,19-28,30-43H2,1-9H3/b18-17+/t45-,47+,48?,49+,50-,51+,52+,56+,57-/m1/s1