[(2S)-1-[6-(phenylmethoxycarbonylamino)hexanoyloxy]-3-[phenylmethoxy-[(2R,3S,5R,6R)-3,4,5-tris(oxidanyl)-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (E)-octadec-9-enoate

Systemtic Name: [(2S)-1-[6-(phenylmethoxycarbonylamino)hexanoyloxy]-3-[phenylmethoxy-[(2R,3S,5R,6R)-3,4,5-tris(oxidanyl)-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (E)-octadec-9-enoate Openeye Name: [(1S)-1-[[benzyloxy-[(2R,3S,5R,6R)-2,6-bis(benzyloxymethoxy)-3,4,5-trihydroxy-cyclohexoxy]phosphoryl]oxymethyl]-2-[6-(benzyloxycarbonylamino)hexanoyloxy]ethyl] (E)-octadec-9-enoate CAS Name: (E)-9-octadecenoic acid [(2S)-1-[1-oxo-6-(phenylmethoxycarbonylamino)hexoxy]-3-[phenylmethoxy-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphoryl]oxypropan-2-yl] ester IUPAC Name: [(2S)-1-[6-(phenylmethoxycarbonylamino)hexanoyloxy]-3-[phenylmethoxy-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate Traditional Name: (E)-octadec-9-enoic acid [(1S)-1-[[benzoxy-[(2R,3S,5R,6R)-2,6-bis(benzoxymethoxy)-3,4,5-trihydroxy-cyclohexoxy]phosphoryl]oxymethyl]-2-[6-(benzyloxycarbonylamino)hexanoyloxy]ethyl] ester Formula: C64H90NO17P MolecularWeight: 1176.369661

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCNC(=O)OCC1=CC=CC=C1)COP(=O)(OCC2=CC=CC=C2)OC3C(C(C(C(C3OCOCC4=CC=CC=C4)O)O)O)OCOCC5=CC=CC=C5

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCNC(=O)OCC1=CC=CC=C1)COP(=O)(OCC2=CC=CC=C2)OC3[C@@H]([C@H](C([C@H]([C@H]3OCOCC4=CC=CC=C4)O)O)O)OCOCC5=CC=CC=C5

InChI

InChI=1S/C64H90NO17P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29-41-57(67)81-55(47-75-56(66)40-30-20-31-42-65-64(71)76-45-53-36-25-18-26-37-53)48-80-83(72,79-46-54-38-27-19-28-39-54)82-63-61(77-49-73-43-51-32-21-16-22-33-51)59(69)58(68)60(70)62(63)78-50-74-44-52-34-23-17-24-35-52/h9-10,16-19,21-28,32-39,55,58-63,68-70H,2-8,11-15,20,29-31,40-50H2,1H3,(H,65,71)/b10-9+/t55-,58?,59-,60+,61+,62+,63?,83?/m0/s1