Briserin
[CAS# 55128-93-3]

Identification

• Name: Briserin
• Synonyms: Briserin; Kristepin; Yohimban-16-Carboxylic Acid, 11,17-Dimethoxy-18-((3,4,5-Trimethoxybenzoyl)Oxy)-, Methyl Ester, (3Beta,16Beta,17Alpha,18Beta,20Alpha)-, Mixt. With Cis-3-(Aminosulfanyl)-4-Chloro-N-(2,6-Dimethyl-1-Piperidinyl)Benzamide And (5'Alpha,10Alpha)-9,10-Dihydro-12'-Hydroxy-2'-(1-Methylethyl)-5'-(Phenylmethyl)Ergotaman-3',6',8-Trione Methanesulfonate (1:1) (Salt)
• Molecular Formula: C₈₃H₁₀₄ClN₁₀O₂₀S₂
• Molecular Weight: 1661.36
• CAS Registry Number: 55128-93-3
• SMILES: N16[C@H](C[C@H]3[C@@H](C1)C[C@@H](OC(=O)C2=CC(=C(OC)C(=C2)OC)OC)[C@H](OC)[C@H]3C(OC)=O)C4=C(C5=C([NH]4)C=C(OC)C=C5)CC6.[C@]%11%12(O[C@@](NC(=O)[C@@H]7C[C@H]8[C@H](N(C7)C)CC9=C[NH]C%10=CC=CC8=C9%10)(C(=O)N%11[C@H](C(=O)N%13[C@H]%12CCC%13)CC%14=CC=CC=C%14)C(C)C)O.[C@@H]%16(N(NC(=O)C%15=CC=C(Cl)C(=C%15)[S](=O)(=O)N)[C@H](CCC%16)C)C.C[S]([O-])(=O)=O
• InChI: 1S/C35H41N5O5.C33H40N2O9.C14H20ClN3O3S.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19;1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3;6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21);1H3,(H,2,3,4)/p-1/t23-,25-,27-,28+,29+,34-,35+;18-,22+,24-,27-,28+,31+;9-,10+;/m11../s1
• InChIKey: WJNSNWBQNIJBPS-QHUIZQASSA-M

Properties

• Boiling point: 899.3°C at 760 mmHg (Cal.)
• Flash point: 497.7°C (Cal.)