Aldatense
[CAS# 76270-05-8]

Identification

• Name: Aldatense
• Synonyms: Yohimban-16-Carboxylic Acid, 11,17-Dimethoxy-18-((1-Oxo-3-(3,4,5-Trimethoxyphenyl)-2-Propenyl)Oxy)-, Methyl Ester, (3Beta,16Beta,17Alpha,18Beta,20Alpha)-, Mixt. With 6-Chloro-3,4-Dihydro-3-((2-Propenylthio)Methyl)-2H-1,2,4-Benzothiadiazine-7-Sulfonamide 1,1-Dioxide And (17Alpha)-17-Hydroxy-3-Oxopregna-4,6-Diene-21-Carboxylic Acid Monopotassium Salt
• Molecular Formula: C₆₈H₈₅ClKN₅O₁₇S₃
• Molecular Weight: 1415.17
• CAS Registry Number: 76270-05-8
• SMILES: [C@@H]16[C@@H](CN4[C@H](C1)C2=C(C3=C([NH]2)C=C(OC)C=C3)CC4)C[C@@H](OC(=O)\C=C\C5=CC(=C(OC)C(=C5)OC)OC)[C@H](OC)[C@H]6C(OC)=O.[C@]9%10(C(C8C([C@@]7(C(=CC(=O)CC7)C=C8)C)CC9)CC[C@@]%10(O)CCC([O-])=O)C.C%12=C%11[S](=O)(=O)NC(NC%11=CC(=C%12[S](=O)(=O)N)Cl)CSCC=C.[K+]
• InChI: 1S/C35H42N2O9.C22H30O4.C11H14ClN3O4S3.K/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21;1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25;1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11;/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3;3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25);2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17);/q;;;+1/p-1/b10-7+;;;/t20-,24+,26-,29-,31+,34+;16?,17?,18?,20-,21-,22+;;/m10../s1
• InChIKey: YGTMPQRTFJJDHZ-GBSIAPHHSA-M

Properties

• Boiling point: 756.8°C at 760 mmHg (Cal.)
• Flash point: 411.5°C (Cal.)