(3S,7S,10S,13Z)-10-[(2S)-2-Butanyl]-16-Methoxy-6-(N-Methyl-L-Isoleucyl-L-Phenylalanyl)-8,11-Dioxo-2-Oxa-6,9,12-Triazatricyclo[13.3.1.0^3,7]Nonadeca-1(19),13,15,17-Tetraene
[CAS# 149183-88-0]

Identification

• Name: (3S,7S,10S,13Z)-10-[(2S)-2-Butanyl]-16-Methoxy-6-(N-Methyl-L-Isoleucyl-L-Phenylalanyl)-8,11-Dioxo-2-Oxa-6,9,12-Triazatricyclo[13.3.1.0^3,7]Nonadeca-1(19),13,15,17-Tetraene
• Synonyms: paliurine B
• Molecular Formula: C₃₆H₄₉N₅O₆
• Molecular Weight: 647.80
• CAS Registry Number: 149183-88-0
• SMILES: C[C@@H](CC)[C@H](NC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2CC[C@@H]3Oc4cc(/C=C\NC(=O)[C@@H](NC(=O)[C@@H]23)[C@@H](C)CC)c(OC)cc4
• InChI: 1S/C36H49N5O6/c1-7-22(3)30(37-5)34(43)39-27(20-24-12-10-9-11-13-24)36(45)41-19-17-29-32(41)35(44)40-31(23(4)8-2)33(42)38-18-16-25-21-26(47-29)14-15-28(25)46-6/h9-16,18,21-23,27,29-32,37H,7-8,17,19-20H2,1-6H3,(H,38,42)(H,39,43)(H,40,44)/b18-16-/t22-,23-,27-,29-,30-,31-,32-/m0/s1
• InChIKey: CDQIHKYZYILDAS-VEKXVPBMSA-N

Properties

• Density: 1.137g/cm³ (Cal.)
• Boiling point: 923.996°C at 760 mmHg (Cal.)
• Flash point: 512.614°C (Cal.)
• Refractive index: 1.54 (Cal.)