Dihydroergostin
[CAS# 3609-19-6]

Identification

• Name: Dihydroergostin
• Synonyms: Dihydroergostin; Ergotaman-3',6',18-Trione, 2'-Ethyl-9,10-Dihydro-12'-Hydroxy-5'-(Phenylmethyl)-, (5'Alpha,10Alpha)-
• Molecular Formula: C₃₄H₃₉N₅O₅
• Molecular Weight: 597.71
• CAS Registry Number: 3609-19-6
• SMILES: [C@@H]12CCCN1C([C@@H](N3C([C@@](O[C@@]23O)(NC([C@H]7CN([C@@H]6CC4=C[NH]C5=CC=CC(=C45)[C@H]6C7)C)=O)CC)=O)CC8=CC=CC=C8)=O
• InChI: 1S/C34H39N5O5/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/h4-7,9-12,18,22,24,26-28,35,43H,3,8,13-17,19H2,1-2H3,(H,36,40)/t22-,24-,26-,27+,28+,33-,34+/m1/s1
• InChIKey: DFWHWFLWRXBPGX-UHFAATNVSA-N

Properties

• Density: 1.434g/cm³ (Cal.)
• Boiling point: 901.934°C at 760 mmHg (Cal.)
• Flash point: 499.272°C (Cal.)