Ergostine
[CAS# 2854-38-8]

Identification

• Name: Ergostine
• Synonyms: Ergotaman-3',6',18-Trione, 2'-Ethyl-12'-Hydroxy-5'-(Phenylmethyl)-, (5'Alpha)-
• Molecular Formula: C₃₄H₃₇N₅O₅
• Molecular Weight: 595.70
• CAS Registry Number: 2854-38-8
• SMILES: [C@@H]18C(=C[C@H](CN1C)C(N[C@]4(C(N3[C@@H](C(N2CCC[C@H]2[C@@]3(O4)O)=O)CC5=CC=CC=C5)=O)CC)=O)C6=C7C(=CC=C6)[NH]C=C7C8
• InChI: 1S/C34H37N5O5/c1-3-33(36-30(40)22-16-24-23-11-7-12-25-29(23)21(18-35-25)17-26(24)37(2)19-22)32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,43)44-33/h4-7,9-12,16,18,22,26-28,35,43H,3,8,13-15,17,19H2,1-2H3,(H,36,40)/t22-,26-,27-,28+,33-,34+/m1/s1
• InChIKey: BOLCFGMGGWCOOE-UQNXEMKDSA-N

Properties

• Density: 1.455g/cm³ (Cal.)
• Boiling point: 916.197°C at 760 mmHg (Cal.)
• Flash point: 507.898°C (Cal.)