methyl 4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl}pentanoate

• ChemBase ID: 108452
• Molecular Formular: C25H42O4
• Molecular Mass: 406.59858
• Monoisotopic Mass: 406.30830982
• SMILES: COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
• Canonical SMILES: COC(=O)CCC(C1CCC2C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)O)C
• InChI: InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3
• InChIKey: ZHUOOEGSSFNTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl}pentanoate
• IUPAC Traditional name: methyl 4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl}pentanoate
• Synonyms: METHYL DESOXYCHOLATE

Database IDs

• CAS Number: 3245-38-3
• PubChem SID: 162094438
• PubChem CID: 95608

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9371529
• LogD (pH = 7.4): 3.9371533
• Log P: 3.9371533
• Molar Refractivity: 113.9659 cm^3
• Polarizability: 45.86178 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207418

MP Biomedicals Rare Chemical collection