2-[3-[(2S,5S,8S,11S,14S,17R,20R,23S,26S)-8-(4-azanylbutyl)-11-(hydroxymethyl)-14-methyl-23,26-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonakis(oxidanylidene)-17,20-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine

Systemtic Name: 2-[3-[(2S,5S,8S,11S,14S,17R,20R,23S,26S)-8-(4-azanylbutyl)-11-(hydroxymethyl)-14-methyl-23,26-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonakis(oxidanylidene)-17,20-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine Openeye Name: 2-[3-[(2S,5S,8S,11S,14S,17R,20R,23S,26S)-8-(4-aminobutyl)-11-(hydroxymethyl)-23,26-diisobutyl-14-methyl-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-17,20-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine CAS Name: 2-[3-[(2S,5S,8S,11S,14S,17R,20R,23S,26S)-8-(4-aminobutyl)-11-(hydroxymethyl)-17,20-bis(mercaptomethyl)-14-methyl-23,26-bis(2-methylpropyl)-5-[2-(methylthio)ethyl]-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine IUPAC Name: 2-[3-[(2S,5S,8S,11S,14S,17R,20R,23S,26S)-8-(4-aminobutyl)-11-(hydroxymethyl)-14-methyl-23,26-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-17,20-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine Traditional Name: 2-[3-[(2S,5S,8S,11S,14S,17R,20R,23S,26S)-8-(4-aminobutyl)-23,26-diisobutyl-3,6,9,12,15,18,21,24,27-nonaketo-17,20-bis(mercaptomethyl)-14-methyl-11-methylol-5-[2-(methylthio)ethyl]-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine Formula: C41H75N13O10S3 MolecularWeight: 1006.3103

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)CCCCN)CCSC)CCCN=C(N)N)CC(C)C)CC(C)C)CS)CS

Isomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)CCCCN)CCSC)CCCN=C(N)N)CC(C)C)CC(C)C)CS)CS

InChI

InChI=1S/C41H75N13O10S3/c1-21(2)16-27-36(60)48-25(11-9-14-45-41(43)44)33(57)49-26(12-15-67-6)35(59)47-24(10-7-8-13-42)34(58)52-29(18-55)38(62)46-23(5)32(56)53-30(19-65)40(64)54-31(20-66)39(63)51-28(17-22(3)4)37(61)50-27/h21-31,55,65-66H,7-20,42H2,1-6H3,(H,46,62)(H,47,59)(H,48,60)(H,49,57)(H,50,61)(H,51,63)(H,52,58)(H,53,56)(H,54,64)(H4,43,44,45)/t23-,24-,25-,26-,27-,28-,29-,30-,31-/m0/s1