Chrystepin CH
[CAS# 80434-87-3]

Identification

• Name: Chrystepin CH
• Synonyms: Crystepin Ch; Yohimban-16-Carboxylic Acid, 11,17-Dimethoxy-18-((3,4,5-Trimethoxybenzoyl)Oxy)-, Methyl Ester, (3Beta,16Beta,17Alpha,18Beta,20Alpha)-, Mixt. With 2-Chloro-5-(2,3-Dihydro-1-Hydroxy-3-Oxo-1H-Isoindol-1-Yl)Benzenesulfonamide And (5'Alpha,10Alpha)-9,10-Dihydro-12'-Hydroxy-2'-(1-Methylethyl)-5'-(Phenylmethyl)Ergotaman-3',6',18-Trione
• Molecular Formula: C₈₂H₉₂ClN₉O₁₈S
• Molecular Weight: 1559.19
• CAS Registry Number: 80434-87-3
• SMILES: [C@]56(O[C@@](NC(=O)[C@@H]1C[C@H]3[C@H](N(C1)C)CC2=C[NH]C4=C2C3=CC=C4)(C(=O)N5[C@H](C(=O)N7[C@H]6CCC7)CC8=CC=CC=C8)C(C)C)O.[C@@H]9%14[C@@H](CN%12[C@H](C9)C%10=C(C%11=C([NH]%10)C=C(OC)C=C%11)CC%12)C[C@@H](OC(=O)C%13=CC(=C(OC)C(=C%13)OC)OC)[C@H](OC)[C@H]%14C(OC)=O.C%15=C([S](=O)(=O)N)C(=CC=C%15C%16(O)NC(=O)C%17=C%16C=CC=C%17)Cl
• InChI: 1S/C35H41N5O5.C33H40N2O9.C14H11ClN2O4S/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;15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/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;1-7,19H,(H,17,18)(H2,16,20,21)/t23-,25-,27-,28+,29+,34-,35+;18-,22+,24-,27-,28+,31+;/m11./s1
• InChIKey: YZLHKGBLHFSVAR-LLDSLTALSA-N