(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-16-benzyl-N-[(2S)-1,6-diamino-1-oxo-2-hexanyl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(L-prolylamino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
[CAS# 485803-62-1]

Identification

• Name: (4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-16-benzyl-N-[(2S)-1,6-diamino-1-oxo-2-hexanyl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(L-prolylamino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
• Synonyms: Cortistatin-8; CST-8
• Molecular Formula: C₄₇H₆₈N₁₂O₉S₂
• Molecular Weight: 1009.25
• CAS Registry Number: 485803-62-1
• SMILES: C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H]5CCCN5)C(=O)N[C@@H](CCCCN)C(=O)N)O
• InChI: 1S/C47H68N12O9S2/c1-27(60)39-47(68)58-38(45(66)53-32(40(50)61)16-7-9-19-48)26-70-69-25-37(57-41(62)33-18-11-21-51-33)46(67)55-35(22-28-12-3-2-4-13-28)43(64)56-36(23-29-24-52-31-15-6-5-14-30(29)31)44(65)54-34(42(63)59-39)17-8-10-20-49/h2-6,12-15,24,27,32-39,51-52,60H,7-11,16-23,25-26,48-49H2,1H3,(H2,50,61)(H,53,66)(H,54,65)(H,55,67)(H,56,64)(H,57,62)(H,58,68)(H,59,63)/t27-,32+,33+,34+,35+,36-,37+,38+,39+/m1/s1
• InChIKey: UHALUVNIZLPZSZ-BPBAYLLVSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 1451.7±65.0°C at 760 mmHg (Cal.)
• Flash point: 831.7±34.3°C (Cal.)
• Refractive index: 1.661 (Cal.)
• solubility: Soluble to 2 mg/ml in 20% acetonitrile