(3S,9S,12S)-12-Isopropyl-3-methyl-6-methylene-9-(3-phenylpropyl)-1-oxa-4,7,10-triazacyclododecane-2,5,8,11-tetrone
[CAS# 56072-96-9]

Identification

• Name: (3S,9S,12S)-12-Isopropyl-3-methyl-6-methylene-9-(3-phenylpropyl)-1-oxa-4,7,10-triazacyclododecane-2,5,8,11-tetrone
• Synonyms: (3S,9S,12S)-12-Isopropyl-3-Methyl-6-Methylene-9-(3-Phenylpropyl)-1-Oxa-4,7,10-Triazacyclododecane-2,5,8,11-Tetrone; (3S,9S,12S)-12-Isopropyl-3-Methyl-6-Methylene-9-(3-Phenylpropyl)-1-Oxa-4,7,10-Triazacyclododecane-2,5,8,11-Diquinone; Am Toxin Ii
• Molecular Formula: C₂₂H₂₉N₃O₅
• Molecular Weight: 415.49
• CAS Registry Number: 56072-96-9
• SMILES: [C@H]1(OC([C@@H](NC(C(NC([C@@H](NC1=O)CCCC2=CC=CC=C2)=O)=C)=O)C)=O)C(C)C
• InChI: 1S/C22H29N3O5/c1-13(2)18-21(28)25-17(12-8-11-16-9-6-5-7-10-16)20(27)23-14(3)19(26)24-15(4)22(29)30-18/h5-7,9-10,13,15,17-18H,3,8,11-12H2,1-2,4H3,(H,23,27)(H,24,26)(H,25,28)/t15-,17-,18-/m0/s1
• InChIKey: STNGYOBVEDNUSB-SZMVWBNQSA-N

Properties

• Density: 1.198g/cm³ (Cal.)
• Boiling point: 785.75°C at 760 mmHg (Cal.)
• Flash point: 429.006°C (Cal.)