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

• ChemBase ID: 108558
• Molecular Formular: C30H50O2
• Molecular Mass: 442.7168
• Monoisotopic Mass: 442.38108084
• SMILES: CCC(=O)O[C@H]1CCC2(C)[C@H]3CCC4(C)[C@H](CC[C@H]4C3CC=C2C1)C(C)CCCC(C)C
• Canonical SMILES: CCC(=O)O[C@H]1CCC2(C(=CCC3[C@@H]2CCC2([C@H]3CC[C@@H]2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21?,23-,24?,25+,26-,27-,29?,30?/m0/s1
• InChIKey: CCORPVHYPHHRKB-AOZQTVIPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 633-31-8
• PubChem SID: 162094636
• PubChem CID: 12451

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.25455
• LogD (pH = 7.4): 8.25455
• Log P: 8.25455
• Molar Refractivity: 134.3949 cm^3
• Polarizability: 53.625614 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05207852

MP Biomedicals Rare Chemical collection