5'alpha(S)-Sec-Butyl-12'-Hydroxy-2'-Isopropylergotaman-3',6',18-Trione
[CAS# 20315-46-2]

Identification

• Name: 5'alpha(S)-Sec-Butyl-12'-Hydroxy-2'-Isopropylergotaman-3',6',18-Trione
• Synonyms: Beta-Ergokryptine; Pdsp2_001492; 5'Alpha(S)-Sec-Butyl-12'-Hydroxy-2'-Isopropylergotaman-3',6',18-Trione
• Molecular Formula: C₃₂H₄₁N₅O₅
• Molecular Weight: 575.71
• CAS Registry Number: 20315-46-2
• EINECS: 243-728-6
• 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)[C@H](CC)C)=O)C(C)C)=O)C5=C6C(=CC=C5)[NH]C=C6C7
• InChI: 1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27+,31+,32-/m0/s1
• InChIKey: YYWXOXLDOMRDHW-SGVWFJRMSA-N

Properties

• Density: 1.381g/cm³ (Cal.)
• Boiling point: 861.478°C at 760 mmHg (Cal.)
• Flash point: 474.805°C (Cal.)