(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl dodecanoate

• ChemBase ID: 108907
• Molecular Formular: C39H68O2
• Molecular Mass: 568.95602
• Monoisotopic Mass: 568.52193142
• SMILES: CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
• Canonical SMILES: CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1
• InChIKey: RMLFYKFCGMSLTB-ZBDFTZOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl dodecanoate
• IUPAC Traditional name: cholesterol laurate
• Synonyms: CHOLESTERYL LAURATE

Database IDs

• CAS Number: 1908-11-8
• EC Number: 217-613-6
• PubChem SID: 162095665
• PubChem CID: 102182

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 12.255669
• LogD (pH = 7.4): 12.255669
• Log P: 12.255669
• Molar Refractivity: 175.8039 cm^3
• Polarizability: 70.23868 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05209190

MP Biomedicals Rare Chemical collection