3-Dehydroecdysone
[CAS# 39750-00-0]

Identification

• Name: 3-Dehydroecdysone
• Synonyms: (2S,5R,10R,13R,14S,17R)-17-[(1S,2R)-2,5-Dihydroxy-1,5-Dimethyl-Hexyl]-2,14-Dihydroxy-10,13-Dimethyl-1,2,4,5,9,11,12,15,16,17-Decahydrocyclopenta[A]Phenanthrene-3,6-Dione; (2S,5R,10R,13R,14S,17R)-17-[(1S,2R)-2,5-Dihydroxy-1,5-Dimethylhexyl]-2,14-Dihydroxy-10,13-Dimethyl-1,2,4,5,9,11,12,15,16,17-Decahydrocyclopenta[A]Phenanthrene-3,6-Dione; (2S,5R,10R,13R,14S,17R)-17-[(1S,2R)-2,5-Dihydroxy-1,5-Dimethyl-Hexyl]-2,14-Dihydroxy-10,13-Dimethyl-1,2,4,5,9,11,12,15,16,17-Decahydrocyclopenta[A]Phenanthrene-3,6-Quinone
• Molecular Formula: C₂₇H₄₂O₆
• Molecular Weight: 462.63
• CAS Registry Number: 39750-00-0
• SMILES: [C@]24([C@](O)(C1=CC(=O)[C@H]3[C@@](C1CC2)(C[C@H](O)C(=O)C3)C)CC[C@@H]4[C@@H]([C@H](O)CCC(O)(C)C)C)C
• InChI: 1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17?,19-,20+,23-,25+,26+,27+/m0/s1
• InChIKey: GDSSFVCRVUQMRG-IIRLTRAJSA-N

Properties

• Density: 1.227g/cm³ (Cal.)
• Boiling point: 648.692°C at 760 mmHg (Cal.)
• Flash point: 360.112°C (Cal.)