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

• ChemBase ID: 110642
• Molecular Formular: C35H52O2
• Molecular Mass: 504.78618
• Monoisotopic Mass: 504.3967309
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)Cc1ccccc1
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)Cc1ccccc1)C)C
• InChI: InChI=1S/C35H52O2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(37-33(36)22-26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-14,24-25,28-32H,9-11,15-23H2,1-5H3
• InChIKey: JHFRODPXYCPTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 2-phenylacetate
• IUPAC Traditional name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 2-phenylacetate
• Synonyms: CHOLESTERYL PHENYLACETATE

Database IDs

• PubChem SID: 162106388
• PubChem CID: 632690

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.388354
• LogD (pH = 7.4): 9.388354
• Log P: 9.388354
• Molar Refractivity: 154.4899 cm^3
• Polarizability: 61.40588 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215803

MP Biomedicals Rare Chemical collection