(4R)-N-(1-benzylpiperidin-4-yl)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase ID: 226171
• Molecular Formular: C36H56N2O3
• Molecular Mass: 564.84144
• Monoisotopic Mass: 564.42909366
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)NC1CCN(Cc2ccccc2)CC1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NC1CCN(CC1)Cc1ccccc1)C)C)C
• InChI: InChI=1S/C36H56N2O3/c1-24(9-14-34(41)37-27-16-19-38(20-17-27)23-25-7-5-4-6-8-25)30-12-13-31-29-11-10-26-21-28(39)15-18-35(26,2)32(29)22-33(40)36(30,31)3/h4-8,24,26-33,39-40H,9-23H2,1-3H3,(H,37,41)/t24-,26-,28-,29+,30-,31+,32+,33+,35+,36-/m1/s1
• InChIKey: AEIRAFOINCJNLV-FIRXMKNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-(1-benzylpiperidin-4-yl)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC Traditional name: (4R)-N-(1-benzylpiperidin-4-yl)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

Database IDs

• PubChem SID: 164282081
• PubChem CID: 71692139

CALCULATED PROPERTIES

• Acid pKa: 15.916072
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9844799
• LogD (pH = 7.4): 3.7089612
• Log P: 4.959272
• Molar Refractivity: 165.9794 cm^3
• Polarizability: 65.91708 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds