N-[(12R,13S)-13-[(2R)-Butan-2-Yl]-12-Hydroxy-20-[(4-Methoxyphenyl)Methyl]-6,17,21-Trimethyl-3-(2-Methylpropyl)-2,5,7,10,15,19,22-Heptaoxo-8-Propan-2-Yl-9,18-Dioxa-1,4,14,21-Tetrazabicyclo[21.3.0]Hexacosan-16-Yl]-4-Methyl-2-Methylaminopentanamide
[CAS# 77327-04-9]

Identification

• Name: N-[(12R,13S)-13-[(2R)-Butan-2-Yl]-12-Hydroxy-20-[(4-Methoxyphenyl)Methyl]-6,17,21-Trimethyl-3-(2-Methylpropyl)-2,5,7,10,15,19,22-Heptaoxo-8-Propan-2-Yl-9,18-Dioxa-1,4,14,21-Tetrazabicyclo[21.3.0]Hexacosan-16-Yl]-4-Methyl-2-Methylaminopentanamide
• Synonyms: N-[(12R,13S)-12-Hydroxy-3-Isobutyl-8-Isopropyl-20-[(4-Methoxyphenyl)Methyl]-6,17,21-Trimethyl-2,5,7,10,15,19,22-Heptaoxo-13-Sec-Butyl-9,18-Dioxa-1,4,14,21-Tetrazabicyclo[21.3.0]Hexacosan-16-Yl]-4-Methyl-2-Methylamino-Pentanamide; N-[(12R,13S)-12-Hydroxy-3-Isobutyl-8-Isopropyl-20-[(4-Methoxyphenyl)Methyl]-6,17,21-Trimethyl-2,5,7,10,15,19,22-Heptaoxo-13-Sec-Butyl-9,18-Dioxa-1,4,14,21-Tetrazabicyclo[21.3.0]Hexacosan-16-Yl]-4-Methyl-2-Methylaminopentanamide; N-[(12R,13S)-12-Hydroxy-3-Isobutyl-8-Isopropyl-2,5,7,10,15,19,22-Heptaketo-20-(4-Methoxybenzyl)-6,17,21-Trimethyl-13-Sec-Butyl-9,18-Dioxa-1,4,14,21-Tetrazabicyclo[21.3.0]Hexacosan-16-Yl]-4-Methyl-2-Methylamino-Valeramide
• Molecular Formula: C₄₉H₇₈N₆O₁₂
• Molecular Weight: 943.19
• CAS Registry Number: 77327-04-9
• SMILES: [C@H]1(NC(C(C(C)OC(C(N(C)C(C2N(C(C(CC(C)C)NC(=O)C(C)C(C(OC(=O)C[C@H]1O)C(C)C)=O)=O)CCC2)=O)CC3=CC=C(OC)C=C3)=O)NC(=O)C(CC(C)C)NC)=O)[C@@H](CC)C
• InChI: 1S/C49H78N6O12/c1-14-29(8)40-38(56)25-39(57)67-43(28(6)7)42(58)30(9)44(59)51-35(23-27(4)5)47(62)55-21-15-16-36(55)48(63)54(12)37(24-32-17-19-33(65-13)20-18-32)49(64)66-31(10)41(46(61)52-40)53-45(60)34(50-11)22-26(2)3/h17-20,26-31,34-38,40-41,43,50,56H,14-16,21-25H2,1-13H3,(H,51,59)(H,52,61)(H,53,60)/t29-,30?,31?,34?,35?,36?,37?,38-,40+,41?,43?/m1/s1
• InChIKey: XQZOGOCTPKFYKC-YRETZQAMSA-N

Properties

• Density: 1.199g/cm³ (Cal.)
• Boiling point: 1134.93°C at 760 mmHg (Cal.)
• Flash point: 640.182°C (Cal.)