2-[(2S,5R,8S,11S)-11-[3-[bis(azanyl)methylideneamino]propyl]-8-[4-[[12-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidanyl-phosphoryl]oxyethylamino]-12-oxidanylidene-dodecanoyl]amino]butyl]-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid

Systemtic Name: 2-[(2S,5R,8S,11S)-11-[3-[bis(azanyl)methylideneamino]propyl]-8-[4-[[12-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidanyl-phosphoryl]oxyethylamino]-12-oxidanylidene-dodecanoyl]amino]butyl]-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid Openeye Name: 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[12-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethylamino]-12-oxo-dodecanoyl]amino]butyl]-11-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid CAS Name: 2-[(2S,5R,8S,11S)-8-[4-[[12-[2-[[(2R)-2,3-bis(1-oxohexadecoxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-1,12-dioxododecyl]amino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid IUPAC Name: 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[12-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-12-oxododecanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Traditional Name: 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[12-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethylamino]-12-keto-dodecanoyl]amino]butyl]-11-(3-guanidinopropyl)-3,6,9,12,15-pentaketo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Formula: C76H133N10O17P MolecularWeight: 1489.899781

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCCCCCCCC(=O)NCCCCC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N)OC(=O)CCCCCCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCCCCCC(=O)NCCCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C76H133N10O17P/c1-3-5-7-9-11-13-15-17-19-21-27-31-38-49-70(92)100-58-61(103-71(93)50-39-32-28-22-20-18-16-14-12-10-8-6-4-2)59-102-104(98,99)101-54-53-80-67(88)48-37-30-26-24-23-25-29-36-47-66(87)79-51-41-40-45-63-73(95)84-62(46-42-52-81-76(77)78)72(94)82-57-68(89)83-65(56-69(90)91)75(97)86-64(74(96)85-63)55-60-43-34-33-35-44-60/h33-35,43-44,61-65H,3-32,36-42,45-59H2,1-2H3,(H,79,87)(H,80,88)(H,82,94)(H,83,89)(H,84,95)(H,85,96)(H,86,97)(H,90,91)(H,98,99)(H4,77,78,81)/t61-,62+,63+,64-,65+/m1/s1