(4R)-1-(4-benzylpiperidin-1-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]pentan-1-one

• ChemBase ID: 226092
• Molecular Formular: C36H55NO3
• Molecular Mass: 549.8268
• Monoisotopic Mass: 549.41819463
• 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)N1CCC(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)N1CCC(CC1)Cc1ccccc1)C)C)C
• InChI: InChI=1S/C36H55NO3/c1-24(9-14-34(40)37-19-16-26(17-20-37)21-25-7-5-4-6-8-25)30-12-13-31-29-11-10-27-22-28(38)15-18-35(27,2)32(29)23-33(39)36(30,31)3/h4-8,24,26-33,38-39H,9-23H2,1-3H3/t24-,27-,28-,29+,30-,31+,32+,33+,35+,36-/m1/s1
• InChIKey: XXQFDILKXJXVNH-KSJOHQKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-(4-benzylpiperidin-1-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]pentan-1-one
• IUPAC Traditional name: (4R)-1-(4-benzylpiperidin-1-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]pentan-1-one

Database IDs

• PubChem SID: 164282002
• PubChem CID: 71692071

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.147419
• LogD (pH = 7.4): 6.1474266
• Log P: 6.1474266
• Molar Refractivity: 162.199 cm^3
• Polarizability: 64.31741 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds