(3S,5R,9R,10R,13R,17R)-3,14-Dihydroxy-10,13-Dimethyl-17-[(2R)-6-Methylheptan-2-Yl]-2,3,4,5,9,11,12,15,16,17-Decahydro-1H-Cyclopenta[a]Phenanthren-6-One
[CAS# 39219-57-3]

Identification

• Name: (3S,5R,9R,10R,13R,17R)-3,14-Dihydroxy-10,13-Dimethyl-17-[(2R)-6-Methylheptan-2-Yl]-2,3,4,5,9,11,12,15,16,17-Decahydro-1H-Cyclopenta[a]Phenanthren-6-One
• Synonyms: (3S,5R,9R,10R,13R,17R)-17-[(1R)-1,5-Dimethylhexyl]-3,14-Dihydroxy-10,13-Dimethyl-2,3,4,5,9,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-6-One; Cholest-7-En-6-One, 3,14-Dihydroxy-, (3Beta,5Beta)-; 2,22,25-Trideoxyecdysone
• Molecular Formula: C₂₇H₄₄O₃
• Molecular Weight: 416.64
• CAS Registry Number: 39219-57-3
• SMILES: [C@H]14C(=CC(=O)[C@H]2[C@@]1(CC[C@H](O)C2)C)C3(O)[C@@]([C@H](CC3)[C@@H](CCCC(C)C)C)(CC4)C
• InChI: 1S/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27?/m1/s1
• InChIKey: FADCOUQPHXGWQS-VKUUYIRESA-N

Properties

• Density: 1.081g/cm³ (Cal.)
• Boiling point: 546.324°C at 760 mmHg (Cal.)
• Flash point: 298.27°C (Cal.)