Fenesterin.
[CAS# 3546-10-9]

Identification

• Name: Fenesterin.
• Synonyms: [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-Dimethylhexyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] 2-[4-[Bis(2-Chloroethyl)Amino]Phenyl]Acetate; 2-[4-[Bis(2-Chloroethyl)Amino]Phenyl]Acetic Acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-Dimethylhexyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ester; [(3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-Methylheptan-2-Yl]-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] 2-[4-[Bis(2-Chloroethyl)Amino]Phenyl]Ethanoate
• Molecular Formula: C₃₉H₅₉Cl₂NO₂
• Molecular Weight: 644.81
• CAS Registry Number: 3546-10-9
• SMILES: [C@H]14[C@@H]([C@@]3(C(=CC1)C[C@@H](OC(CC2=CC=C(C=C2)N(CCCl)CCCl)=O)CC3)C)CC[C@]5([C@H]4CC[C@@H]5[C@@H](CCCC(C)C)C)C
• InChI: 1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3/t28-,32+,33+,34-,35+,36+,38+,39-/m1/s1
• InChIKey: SPJCRMJCFSJKDE-ZWBUGVOYSA-N

Properties

• Density: 1.112g/cm³ (Cal.)
• Boiling point: 686.887°C at 760 mmHg (Cal.)
• Flash point: 369.216°C (Cal.)