(4R,8R,10R,14S)-5-{[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 211347
• Molecular Formular: C26H32ClNO3
• Molecular Mass: 441.99018
• Monoisotopic Mass: 441.20707157
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CC=C(c2ccc(cc2)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(=CC1)c1ccc(cc1)Cl)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C26H32ClNO3/c1-16-4-3-11-25(2)14-21-22(23-26(16,25)31-23)20(24(29)30-21)15-28-12-9-18(10-13-28)17-5-7-19(27)8-6-17/h5-9,16,20-23H,3-4,10-15H2,1-2H3/t16-,20?,21+,22+,23?,25+,26?/m0/s1
• InChIKey: MGHKTKFVTLEAEQ-RQEXQYBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,8R,10R,14S)-5-{[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (4R,8R,10R,14S)-5-{[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164267257
• PubChem CID: 16403815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8232836
• LogD (pH = 7.4): 3.5459895
• Log P: 4.8032475
• Molar Refractivity: 121.6081 cm^3
• Polarizability: 48.191742 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds