2-[(3S,6S,18S,21R,24S,27S,30S)-3-[3-[bis(azanyl)methylideneamino]propyl]-15-ethyl-6-methyl-18-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-24-(phenylmethyl)-21-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]ethanoic acid

Systemtic Name: 2-[(3S,6S,18S,21R,24S,27S,30S)-3-[3-[bis(azanyl)methylideneamino]propyl]-15-ethyl-6-methyl-18-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-24-(phenylmethyl)-21-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]ethanoic acid Openeye Name: 2-[(3S,6S,18S,21R,24S,27S,30S)-24-benzyl-15-ethyl-3-(3-guanidinopropyl)-18-[(1R)-1-hydroxyethyl]-6-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-21-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]acetic acid CAS Name: 2-[(3S,6S,18S,21R,24S,27S,30S)-3-[3-(diaminomethylideneamino)propyl]-15-ethyl-18-[(1R)-1-hydroxyethyl]-21-(mercaptomethyl)-6-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-(phenylmethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]acetic acid IUPAC Name: 2-[(3S,6S,18S,21R,24S,27S,30S)-24-benzyl-3-[3-(diaminomethylideneamino)propyl]-15-ethyl-18-[(1R)-1-hydroxyethyl]-6-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-21-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]acetic acid Traditional Name: 2-[(3S,6S,18S,21R,24S,27S,30S)-24-benzyl-15-ethyl-3-(3-guanidinopropyl)-18-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20,23,26,29-decaketo-21-(mercaptomethyl)-6-methyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]acetic acid Formula: C42H63N13O13S MolecularWeight: 990.09392

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CS)CC3=CC=CC=C3)CC(=O)O)CCCN=C(N)N)C

Isomeric SMILES

CCC1C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CS)CC3=CC=CC=C3)CC(=O)O)CCCN=C(N)N)C

InChI

InChI=1S/C42H63N13O13S/c1-4-24-35(62)47-18-30(57)46-19-31(58)48-21(2)34(61)50-25(12-8-14-45-42(43)44)41(68)55-15-9-13-29(55)39(66)52-27(17-32(59)60)37(64)51-26(16-23-10-6-5-7-11-23)36(63)53-28(20-69)38(65)54-33(22(3)56)40(67)49-24/h5-7,10-11,21-22,24-29,33,56,69H,4,8-9,12-20H2,1-3H3,(H,46,57)(H,47,62)(H,48,58)(H,49,67)(H,50,61)(H,51,64)(H,52,66)(H,53,63)(H,54,65)(H,59,60)(H4,43,44,45)/t21-,22+,24?,25-,26-,27-,28-,29-,33-/m0/s1