Cholestatrienyl Oleate
[CAS# 52664-12-7]

Identification

• Name: Cholestatrienyl Oleate
• Synonyms: [(3S,10S,13R,14R,17R)-17-[(1R)-1,5-Dimethylhexyl]-10,13-Dimethyl-2,3,4,12,14,15,16,17-Octahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] (E)-Octadec-9-Enoate; (E)-Octadec-9-Enoic Acid [(3S,10S,13R,14R,17R)-17-[(1R)-1,5-Dimethylhexyl]-10,13-Dimethyl-2,3,4,12,14,15,16,17-Octahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ester; Cholestatrienyl Oleate
• Molecular Formula: C₄₅H₇₄O₂
• Molecular Weight: 647.08
• CAS Registry Number: 52664-12-7
• SMILES: [C@]24([C@H](C1=CC=C3[C@@](C1=CC2)(CC[C@H](OC(=O)CCCCCCC\C=C\CCCCCCCC)C3)C)CC[C@@H]4[C@@H](CCCC(C)C)C)C
• InChI: 1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26-27,31,35-36,38,40-41H,7-13,16-25,28-30,32-34H2,1-6H3/b15-14+/t36-,38+,40-,41+,44+,45-/m1/s1
• InChIKey: WGJJNOCVHIWDHH-LOJVOCQZSA-N

Properties

• Density: 0.973g/cm³ (Cal.)
• Boiling point: 698.131°C at 760 mmHg (Cal.)
• Flash point: 377.073°C (Cal.)