Defluina
[CAS# 52623-83-3]

Identification

• Name: Defluina
• Synonyms: Oxayohimban-16-Carboxylic Acid, 16,17-Didehydro-19-Methyl-, Methyl Ester, (19-Alpha)-, Mixt. With (5'-Alpha,10-Alpha)-9,10-Dihydro-12'-Hydroxy-2'-(1-Methylethyl)-5'-(Phenylmethyl)Ergotaman-3',6',18-Trione Monomethanesulfonate (Salt) And (5'-Alpha,10-Alpha)-9,10-Dihydro-12'-Hydroxy-2'-Methyl-5'-(Phenylmethyl)Ergotaman-3',6',18- Trione Monomethanesulfonate (Salt)
• Molecular Formula: C₉₁H₁₁₀N₁₂O₁₉S₂
• Molecular Weight: 1740.06
• CAS Registry Number: 52623-83-3
• SMILES: N56[C@](O[C@@](NC(=O)[C@@H]1C[C@H]2[C@H](N(C1)C)CC3=C[NH]C4=CC=CC2=C34)(C5=O)C)(O)[C@H]8N(C(=O)[C@@H]6CC7=CC=CC=C7)CCC8.N9%13[C@@H](C[C@H]%10[C@H](C9)[C@@H](OC=C%10C(OC)=O)C)C%12=C(C%11=CC=CC=C%11[NH]%12)CC%13.[C@]%18%19(O[C@@](NC(=O)[C@@H]%14C[C@H]%15[C@H](N(C%14)C)CC%16=C[NH]C%17=CC=CC%15=C%16%17)(C(=O)N%18[C@H](C(=O)N%20[C@H]%19CCC%20)CC%21=CC=CC=C%21)C(C)C)O.C[S](=O)(=O)O.C[S](=O)(=O)O
• InChI: 1S/C35H41N5O5.C33H37N5O5.C21H24N2O3.2CH4O3S/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;1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2;2*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);3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);3-6,11-12,15-16,19,22H,7-10H2,1-2H3;2*1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;21-,23-,25-,26+,27+,32-,33+;12-,15-,16+,19-;;/m110../s1
• InChIKey: KJLGLWWEFQLCSM-QQWWIMCFSA-N

Properties

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