N-(N(2)-(N-(N-(N-(2,3-Didehydro-N-methyl-N-(N-(3-(2-pentylphenyl)-propionyl)-L-threonyl)tyrosyl-L-leucyl)-D-phenylalanyl)-L-allo-threonyl)-L-asparaginyl))-L-serine-epsilon-lactone
[CAS# 125787-94-2]

Identification

• Name: N-(N(2)-(N-(N-(N-(2,3-Didehydro-N-methyl-N-(N-(3-(2-pentylphenyl)-propionyl)-L-threonyl)tyrosyl-L-leucyl)-D-phenylalanyl)-L-allo-threonyl)-L-asparaginyl))-L-serine-epsilon-lactone
• Synonyms: N-[(18Z)-6-(2-Amino-2-Oxo-Ethyl)-9-(1-Hydroxyethyl)-3-(Hydroxymethyl)-18-[(4-Hydroxyphenyl)Methylene]-15-Isobutyl-19,22-Dimethyl-2,5,8,11,14,17,20-Heptaoxo-12-(Phenylmethyl)-1-Oxa-4,7,10,13,16,19-Hexazacyclodocos-21-Yl]-3-(2-Pentylphenyl)Propanamide; N-[(18Z)-6-(2-Amino-2-Oxoethyl)-9-(1-Hydroxyethyl)-3-(Hydroxymethyl)-18-[(4-Hydroxyphenyl)Methylene]-15-Isobutyl-19,22-Dimethyl-2,5,8,11,14,17,20-Heptaoxo-12-(Phenylmethyl)-1-Oxa-4,7,10,13,16,19-Hexazacyclodocos-21-Yl]-3-(2-Pentylphenyl)Propanamide; N-[(18Z)-6-(2-Amino-2-Keto-Ethyl)-12-(Benzyl)-18-(4-Hydroxybenzylidene)-9-(1-Hydroxyethyl)-15-Isobutyl-2,5,8,11,14,17,20-Heptaketo-19,22-Dimethyl-3-Methylol-1-Oxa-4,7,10,13,16,19-Hexazacyclodocos-21-Yl]-3-(2-Amylphenyl)Propionamide
• Molecular Formula: C₅₄H₇₂N₈O₁₃
• Molecular Weight: 1041.21
• CAS Registry Number: 125787-94-2
• SMILES: C4=C(/C=C/2N(C(=O)C(NC(=O)CCC1=C(C=CC=C1)CCCCC)C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)C)CC3=CC=CC=C3)C(O)C)CC(=O)N)CO)C)C)C=CC(=C4)O
• InChI: 1S/C54H72N8O13/c1-7-8-10-17-36-18-13-14-19-37(36)22-25-45(67)60-47-33(5)75-54(74)42(30-63)59-49(69)41(29-44(55)66)58-52(72)46(32(4)64)61-50(70)40(27-34-15-11-9-12-16-34)56-48(68)39(26-31(2)3)57-51(71)43(62(6)53(47)73)28-35-20-23-38(65)24-21-35/h9,11-16,18-21,23-24,28,31-33,39-42,46-47,63-65H,7-8,10,17,22,25-27,29-30H2,1-6H3,(H2,55,66)(H,56,68)(H,57,71)(H,58,72)(H,59,69)(H,60,67)(H,61,70)/b43-28-
• InChIKey: BEWCDVTWUFJSSM-MBMPTNJISA-N

Properties

• Density: 1.319g/cm³ (Cal.)
• Boiling point: 1411.767°C at 760 mmHg (Cal.)
• Flash point: 807.607°C (Cal.)