Scyliorhinin II (3-18)
[CAS# 117354-73-1]

Identification

• Name: Scyliorhinin II (3-18)
• Molecular Formula: C₆₉H₁₀₉N₁₉O₂₃S₃
• Molecular Weight: 1668.91
• CAS Registry Number: 117354-73-1
• SMILES: [C@@H](CS)(NC([C@@H](NC([C@@H]1CCCN1C(CNC([C@@H](NC([C@H]2N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](N)CO)=O)CC(N)=O)=O)CO)=O)CCCCN)=O)CS)=O)CCC2)=O)CC(=O)O)=O)=O)=O)CC(O)=O)=O)C(=O)N[C@H](C(N[C@@H](C(C)C)C(NCC(N[C@H](C(N[C@@H](CCSC)C(=O)N)=O)CC(C)C)=O)=O)=O)CC3=CC=CC=C3
• InChI: 1S/C69H109N19O23S3/c1-34(2)23-40(60(102)77-38(56(73)98)18-22-114-5)76-51(92)28-74-68(110)55(35(3)4)86-63(105)41(24-36-13-7-6-8-14-36)80-65(107)46(32-112)84-62(104)44(27-54(96)97)82-66(108)48-16-11-20-87(48)52(93)29-75-58(100)43(26-53(94)95)81-67(109)49-17-12-21-88(49)69(111)47(33-113)85-59(101)39(15-9-10-19-70)78-64(106)45(31-90)83-61(103)42(25-50(72)91)79-57(99)37(71)30-89/h6-8,13-14,34-35,37-49,55,89-90,112-113H,9-12,15-33,70-71H2,1-5H3,(H2,72,91)(H2,73,98)(H,74,110)(H,75,100)(H,76,92)(H,77,102)(H,78,106)(H,79,99)(H,80,107)(H,81,109)(H,82,108)(H,83,103)(H,84,104)(H,85,101)(H,86,105)(H,94,95)(H,96,97)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1
• InChIKey: UWJWHWWYYBWSBA-AFKTXICNSA-N

Properties

• Density: 1.372g/cm³ (Cal.)
• Boiling point: 2033.3°C at 760 mmHg (Cal.)
• Flash point: 1183.5°C (Cal.)