(3R,6S,12S,15R)-6-(Carboxymethyl)-12-[3-(Diaminomethylideneamino)Propyl]-15-[(4-Hydroxyphenyl)Methyl]-1,5,8,11,14,17-Hexaoxo-1-Thia-4,7,10,13,16-Pentazacyclooctadecane-3-Carboxylic Acid
[CAS# 143120-27-8]

Identification

• Name: (3R,6S,12S,15R)-6-(Carboxymethyl)-12-[3-(Diaminomethylideneamino)Propyl]-15-[(4-Hydroxyphenyl)Methyl]-1,5,8,11,14,17-Hexaoxo-1-Thia-4,7,10,13,16-Pentazacyclooctadecane-3-Carboxylic Acid
• Synonyms: (3R,6S,12S,15R)-6-(Carboxymethyl)-12-(3-Guanidinopropyl)-15-[(4-Hydroxyphenyl)Methyl]-1,5,8,11,14,17-Hexaoxo-1$L^{4}-Thia-4,7,10,13,16-Pentazacyclooctadecane-3-Carboxylic Acid; (3R,6S,12S,15R)-6-(Carboxymethyl)-12-(3-Guanidinopropyl)-15-(4-Hydroxybenzyl)-1,5,8,11,14,17-Hexaketo-1$L^{4}-Thia-4,7,10,13,16-Pentazacyclooctadecane-3-Carboxylic Acid; Cyclo(S-Acetyl-Tyrosyl-Arginyl-Glycyl-Aspartyl-Cysteinyl-Oh) (Sulfoxide)
• Molecular Formula: C₂₆H₃₆N₈O₁₁S
• Molecular Weight: 668.68
• CAS Registry Number: 143120-27-8
• SMILES: [C@H]1(NC(=O)[C@H](NC(=O)C[S](=O)C[C@H](NC(=O)[C@@H](NC(=O)CNC1=O)CC(O)=O)C(O)=O)CC2=CC=C(O)C=C2)CCCN=C(N)N
• InChI: 1S/C26H36N8O11S/c27-26(28)29-7-1-2-15-22(40)30-10-19(36)31-17(9-21(38)39)24(42)34-18(25(43)44)11-46(45)12-20(37)32-16(23(41)33-15)8-13-3-5-14(35)6-4-13/h3-6,15-18,35H,1-2,7-12H2,(H,30,40)(H,31,36)(H,32,37)(H,33,41)(H,34,42)(H,38,39)(H,43,44)(H4,27,28,29)/t15-,16+,17-,18-,46?/m0/s1
• InChIKey: DMXRDQJVBMEHPP-OREKCURGSA-N

Properties

• Density: 1.686g/cm³ (Cal.)