Neosulfakinin-I
[CAS# 145269-74-5]

Identification

• Name: Neosulfakinin-I
• Synonyms: Neosulfakinin I; Neosulfakinin-I; Phe-Asp-Asp-Tyr-Gly-His-Met-Arg-Phe-(Nh2)
• Molecular Formula: C₅₄H₇₁N₁₅O₁₄S
• Molecular Weight: 1186.31
• CAS Registry Number: 145269-74-5
• SMILES: [C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](N)CC1=CC=CC=C1)=O)CC(=O)O)=O)CC(=O)O)=O)CC2=CC=C(C=C2)O)=O)=O)CC3=CN=C[NH]3)=O)CCSC)=O)CCCNC(N)=N)=O)(C(=O)N)CC4=CC=CC=C4
• InChI: 1S/C54H71N15O14S/c1-84-20-18-37(50(80)64-36(13-8-19-60-54(57)58)49(79)66-38(46(56)76)22-31-11-6-3-7-12-31)65-51(81)40(24-33-27-59-29-62-33)63-43(71)28-61-48(78)39(23-32-14-16-34(70)17-15-32)68-53(83)42(26-45(74)75)69-52(82)41(25-44(72)73)67-47(77)35(55)21-30-9-4-2-5-10-30/h2-7,9-12,14-17,27,29,35-42,70H,8,13,18-26,28,55H2,1H3,(H2,56,76)(H,59,62)(H,61,78)(H,63,71)(H,64,80)(H,65,81)(H,66,79)(H,67,77)(H,68,83)(H,69,82)(H,72,73)(H,74,75)(H4,57,58,60)/t35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
• InChIKey: GWMHNGKMTUHLPS-BXXNOCLASA-N

Properties

• Density: 1.48g/cm³ (Cal.)