(4S,7R,8S,11R,18S,21R,22S,25R)-4,18-Di[(2S)-2-butanyl]-11,25-diisopropyl-7,21-dimethyl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1^5,8.1^12,15.1^19,22]dotriaconta-1(28 ),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
[CAS# 86701-12-4]

Identification

• Name: (4S,7R,8S,11R,18S,21R,22S,25R)-4,18-Di[(2S)-2-butanyl]-11,25-diisopropyl-7,21-dimethyl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1^5,8.1^12,15.1^19,22]dotriaconta-1(28 ),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
• Synonyms: ascidiacyclamide; Cyclo(thiazole-D-val-oxazoline-L-ile)2; Cyclo(thiazole-D-valyl-oxazoline-L-isoleucyl)2
• Molecular Formula: C₃₆H₅₂N₈O₆S₂
• Molecular Weight: 756.98
• CAS Registry Number: 86701-12-4
• SMILES: CC[C@H](C)[C@H]1C2=N[C@@H]([C@H](O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H]([C@H](O4)C)C(=O)N[C@@H](C5=NC(=CS5)C(=O)N1)C(C)C)[C@@H](C)CC)C(C)C
• InChI: 1S/C36H52N8O6S2/c1-11-17(7)25-33-43-27(19(9)49-33)31(47)39-24(16(5)6)36-38-22(14-52-36)30(46)42-26(18(8)12-2)34-44-28(20(10)50-34)32(48)40-23(15(3)4)35-37-21(13-51-35)29(45)41-25/h13-20,23-28H,11-12H2,1-10H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t17-,18-,19+,20+,23+,24+,25-,26-,27-,28-/m0/s1
• InChIKey: QBRRPBPLIGDANJ-AXCFFLBZSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 993.1±65.0°C at 760 mmHg (Cal.)
• Flash point: 554.4±34.3°C (Cal.)