N-Benzoyl-D-alanyl-D-phenylalanyl-L-valyl-L-isoleucyl-D-alpha-aspartyl-L-alpha-aspartyl-D-alpha-glutamyl-L-glutamine
[CAS# 85932-85-0]

Identification

• Name: N-Benzoyl-D-alanyl-D-phenylalanyl-L-valyl-L-isoleucyl-D-alpha-aspartyl-L-alpha-aspartyl-D-alpha-glutamyl-L-glutamine
• Synonyms: Lophyrotomin
• Molecular Formula: C₄₈H₆₅N₉O₁₇
• Molecular Weight: 1040.08
• CAS Registry Number: 85932-85-0
• SMILES: O=C(O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)c1ccccc1)C)Cc2ccccc2)C(C)C)[C@@H](C)CC)CC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)N
• InChI: 1S/C48H65N9O17/c1-6-25(4)39(57-46(71)38(24(2)3)56-45(70)31(21-27-13-9-7-10-14-27)53-40(65)26(5)50-41(66)28-15-11-8-12-16-28)47(72)55-33(23-37(63)64)44(69)54-32(22-36(61)62)43(68)51-29(18-20-35(59)60)42(67)52-30(48(73)74)17-19-34(49)58/h7-16,24-26,29-33,38-39H,6,17-23H2,1-5H3,(H2,49,58)(H,50,66)(H,51,68)(H,52,67)(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,71)(H,59,60)(H,61,62)(H,63,64)(H,73,74)/t25-,26+,29+,30-,31+,32-,33+,38-,39-/m0/s1
• InChIKey: YJHPUIVTIUFFBX-WVVKQBIJSA-N

Properties

• Density: 1.34g/cm³ (Cal.)
• Boiling point: 1541.974°C at 760 mmHg (Cal.)
• Flash point: 886.354°C (Cal.)