Palmitic Acid (1aR)-1aalpha,2beta,5,5a,6,9,10,10aalpha-Octahydro-5beta,5abeta-Dihydroxy-4-Hydroxymethyl-1,1,7,9alpha-Tetramethyl-11-Oxo-1H-2alpha,8aalpha-Methanocyclopenta[a]Cyclopropa[e]Cyclodecen-6beta-Yl Ester
[CAS# 52557-26-3]

Identification

• Name: Palmitic Acid (1aR)-1aalpha,2beta,5,5a,6,9,10,10aalpha-Octahydro-5beta,5abeta-Dihydroxy-4-Hydroxymethyl-1,1,7,9alpha-Tetramethyl-11-Oxo-1H-2alpha,8aalpha-Methanocyclopenta[a]Cyclopropa[e]Cyclodecen-6beta-Yl Ester
• Synonyms: Ingenol 3-Palmitate; Hexadecanoic Acid, 1A,2,5,5A,6,9,10,10A-Octahydro-5,5A-Dihydroxy-4-(Hydroxymethyl)-1,1,7,9-Tetramethyl-11-Oxo-1H-2,8A-Methanocyclopenta(A)Cyclopropa(E)Cyclodecen-6-Yl Ester, (1Ar-(1Aalpha,2Alpha,5Beta,5Abeta,6Beta,8Aalpha,9Alpha,10Aalpha))-; Hexadecanoic Acid, 1A,2,5,5A,6,9,10,10A-Octahydro-5,5A-Dihydroxy-4-(Hydroxymethyl)-1,1,7,9-Tetramethyl-11-Oxo-1H-2,8A-Methanocyclopenta(A)Cyclopropa(E)Cyclodecen-6-Yl Ester, (1Ar-(1Aalpha,2Beta,5Beta,5Abeta,6Beta,8Aalpha,9Alpha,10Aalpha))-
• Molecular Formula: C₃₆H₅₈O₆
• Molecular Weight: 586.85
• CAS Registry Number: 52557-26-3
• SMILES: [C@H]34C1C(C1C[C@H](C2([C@@](O)([C@@H](OC(=O)CCCCCCCCCCCCCCC)C(=C2)C)[C@H](O)C(=C3)CO)C4=O)C)(C)C
• InChI: 1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h21-22,25,27-28,30-31,33,37,39,41H,6-20,23H2,1-5H3/t25-,27-,28?,30?,31-,33+,35?,36+/m1/s1
• InChIKey: DOSPRDHNGNPKKJ-OQJUGHSASA-N

Properties

• Density: 1.122g/cm³ (Cal.)
• Boiling point: 670.463°C at 760 mmHg (Cal.)
• Flash point: 198.9°C (Cal.)