(8alpha)-12'-Hydroxy-5'alpha-Isobutyl-2'-Isopropylergotaman-3',6',18-Trione
[CAS# 511-10-4]

Identification

• Name: (8alpha)-12'-Hydroxy-5'alpha-Isobutyl-2'-Isopropylergotaman-3',6',18-Trione
• Synonyms: Ergocryptinine; Ergotaman-3',6',18-Trione, 12'-Hydroxy-2'-(1-Methylethyl)-5'-(2-Methylpropyl)-, (5'Alpha,8Alpha)-
• Molecular Formula: C₃₂H₄₁N₅O₅
• Molecular Weight: 575.71
• CAS Registry Number: 511-10-4
• EINECS: 208-122-8
• SMILES: [C@H]17C(=C[C@H](CN1C)C(N[C@]4(C(N3[C@@H](C(N2CCC[C@H]2[C@@]3(O4)O)=O)CC(C)C)=O)C(C)C)=O)C5=C6C(=CC=C5)[NH]C=C6C7
• InChI: 1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26+,31-,32+/m1/s1
• InChIKey: YDOTUXAWKBPQJW-VQZFRJCTSA-N

Properties

• Density: 1.381g/cm³ (Cal.)
• Boiling point: 861.746°C at 760 mmHg (Cal.)
• Flash point: 474.967°C (Cal.)