(3R,10S,16S,19S)-13,16-Bis[(2S)-Butan-2-Yl]-10,11,14-Trimethyl-3-(2-Methylpropyl)-4-Oxa-1,8,11,14,17-Pentazabicyclo[17.3.0]Docosane-2,5,9,12,15,18-Hexone
[CAS 110538-19-7]

Identification

• Name: (3R,10S,16S,19S)-13,16-Bis[(2S)-Butan-2-Yl]-10,11,14-Trimethyl-3-(2-Methylpropyl)-4-Oxa-1,8,11,14,17-Pentazabicyclo[17.3.0]Docosane-2,5,9,12,15,18-Hexone
• Synonyms: (3R,10S,16S,19S)-3-Isobutyl-10,11,14-Trimethyl-13,16-Disec-Butyl-4-Oxa-1,8,11,14,17-Pentazabicyclo[17.3.0]Docosane-2,5,9,12,15,18-Hexone; (3R,10S,16S,19S)-3-Isobutyl-10,11,14-Trimethyl-13,16-Disec-Butyl-4-Oxa-1,8,11,14,17-Pentazabicyclo[17.3.0]Docosane-2,5,9,12,15,18-Triquinone; Destruxin B, 3-(N-Methyl-L-Isoleucine)-
• Molecular Formula: C₃₁H₅₃N₅O₇
• Molecular Weight: 607.79
• CAS Registry Number: 110538-19-7
• SMILES: [C@@H]12N(C(=O)[C@H](OC(=O)CCNC(=O)[C@@H](N(C(=O)C(N(C(=O)[C@@H](NC1=O)[C@H](CC)C)C)[C@H](CC)C)C)C)CC(C)C)CCC2
• InChI: 1S/C31H53N5O7/c1-10-19(5)25-30(41)35(9)26(20(6)11-2)31(42)34(8)21(7)27(38)32-15-14-24(37)43-23(17-18(3)4)29(40)36-16-12-13-22(36)28(39)33-25/h18-23,25-26H,10-17H2,1-9H3,(H,32,38)(H,33,39)/t19-,20-,21-,22-,23+,25-,26?/m0/s1
• InChIKey: WWALEZSSEHJILM-GNUKRQLOSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 879.6±65.0°C at 760 mmHg (Cal.)
• Flash point: 485.8±34.3°C (Cal.)