Cholesteryl caprylate

• CAS: 1182-42-9
• Catalog Number: ACM1182429
• Category: Other Products; Cholesteryl Esters
• Molecular Weight: 512.85
• Molecular Formula: C35H60O2
• Synonyms: 3β-hydroxy-5-cholestene 3-octanoate
• IUPAC Name: [(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] octanoate
• Canonical SMILES: CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
• InChI: InChI=1S/C35H60O2/c1-7-8-9-10-11-15-33(36)37-28-20-22-34(5)27(24-28)16-17-29-31-19-18-30(26(4)14-12-13-25(2)3)35(31,6)23-21-32(29)34/h16,25-26,28-32H,7-15,17-24H2,1-6H3/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1
• InChI Key: SKLBBRQPVZDTNM-SJTWHRLHSA-N
• Boiling Point: 539.1 ºC
• Melting Point: 110 ºC (lit.)
• Density: 0.963 g/ml
• Appearance: Solid
• CNo.Chain: C8:0
• Complexity: 782
• Compound Derivative: Caprylate
• Covalently-Bonded Unit Count: 1
• EC Number: 214-656-2
• Exact Mass: 512.459331g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Heavy Atom Count: 37
• Monoisotopic Mass: 512.459331g/mol
• Physical State: Solid
• Rotatable Bond Count: 13
• UNII: X9U26HA4Z2
• XLogP3: 12.1