(1S,4R,7S,10S,13S,16S)-24-Methoxy-10-(4-methoxybenzyl)-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^18,21.1^23,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,1 4,30-hexone
[CAS# 86229-97-2]

Identification

• Name: (1S,4R,7S,10S,13S,16S)-24-Methoxy-10-(4-methoxybenzyl)-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^18,21.1^23,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,1 4,30-hexone
• Synonyms: (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone; (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone24-methoxy-10-(4-methoxybenzyl)-4,7,9,13,15,29-hexamethyl-(1S,4R,7S,10S,13S,16S)-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(33),31-hexaene-2,5,8,11,14,30-hexaoneNA; [N-alkyl-Ala2]RA-VII, cyclic hexapeptide derivative
• Molecular Formula: C₄₁H₅₀N₆O₉
• Molecular Weight: 770.87
• CAS Registry Number: 86229-97-2
• SMILES: C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)C
• InChI: 1S/C41H50N6O9/c1-23-36(48)43-24(2)39(51)45(4)31(19-26-9-14-29(54-7)15-10-26)38(50)44-25(3)40(52)47(6)33-20-27-11-16-30(17-12-27)56-35-22-28(13-18-34(35)55-8)21-32(37(49)42-23)46(5)41(33)53/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(H,44,50)/t23-,24+,25+,31+,32+,33+/m1/s1
• InChIKey: MBQKTLYFUYNAPZ-FEZMQHRXSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 1079.1±65.0°C at 760 mmHg (Cal.)
• Flash point: 606.4±34.3°C (Cal.)