(4R)-1-(4-benzylpiperidin-1-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentan-1-one

• ChemBase ID: 226080
• Molecular Formular: C36H55NO4
• Molecular Mass: 565.8262
• Monoisotopic Mass: 565.41310925
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)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)C[C@H]([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)O)C
• InChI: InChI=1S/C36H55NO4/c1-23(9-12-33(41)37-17-14-25(15-18-37)19-24-7-5-4-6-8-24)28-10-11-29-34-30(22-32(40)36(28,29)3)35(2)16-13-27(38)20-26(35)21-31(34)39/h4-8,23,25-32,34,38-40H,9-22H2,1-3H3/t23-,26+,27-,28-,29+,30+,31-,32+,34+,35+,36-/m1/s1
• InChIKey: YDBQPUWXWLAFSR-OCLCFGFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-(4-benzylpiperidin-1-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-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,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentan-1-one

Database IDs

• PubChem SID: 164281990
• PubChem CID: 71692059

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.838654
• LogD (pH = 7.4): 4.8386617
• Log P: 4.8386617
• Molar Refractivity: 163.7915 cm^3
• Polarizability: 64.92567 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds