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

• ChemBase ID: 211463
• Molecular Formular: C33H41NO4
• Molecular Mass: 515.68294
• Monoisotopic Mass: 515.3035588
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C33H41NO4/c1-22-10-9-17-31(2)20-27-28(29-33(22,31)38-29)26(30(35)37-27)21-34-18-15-25(16-19-34)32(36,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,22,25-29,36H,9-10,15-21H2,1-2H3/t22-,26?,27+,28+,29-,31+,33-/m0/s1
• InChIKey: KEAJPYUYLCEFRT-ACXNPFEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (1R,3S,4R,8R,10R,14S)-5-{[4-(hydroxydiphenylmethyl)piperidin-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: 164267373
• PubChem CID: 16403882

CALCULATED PROPERTIES

• Acid pKa: 13.219097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.853438
• LogD (pH = 7.4): 3.3853645
• Log P: 5.1113753
• Molar Refractivity: 146.85 cm^3
• Polarizability: 58.548843 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds