(2R,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 butanoate

• ChemBase ID: 107977
• Molecular Formular: C31H52O2
• Molecular Mass: 456.74338
• Monoisotopic Mass: 456.3967309
• SMILES: CCCC(=O)OC1CC[C@]2(C)C3CC[C@]4(C)[C@H](CCC4C3CC=C2C1)[C@H](C)CCCC(C)C
• Canonical SMILES: CCCC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24?,25?,26-,27?,28?,30+,31-/m1/s1
• InChIKey: CKDZWMVGDHGMFR-XHHFHIMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,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 butanoate
• IUPAC Traditional name: (2R,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 butanoate
• Synonyms: CHOLESTERYL BUTYRATE

Database IDs

• CAS Number: 521-13-1
• PubChem SID: 162094367
• PubChem CID: 53725423

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.699119
• LogD (pH = 7.4): 8.699119
• Log P: 8.699119
• Molar Refractivity: 138.9959 cm^3
• Polarizability: 55.471222 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205657

MP Biomedicals Rare Chemical collection