(4R)-1-(4-benzylpiperazin-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: 226163
• Molecular Formular: C35H54N2O4
• Molecular Mass: 566.81426
• Monoisotopic Mass: 566.40835822
• 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)N1CCN(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)N1CCN(CC1)Cc1ccccc1)C)C)O)C
• InChI: InChI=1S/C35H54N2O4/c1-23(9-12-32(41)37-17-15-36(16-18-37)22-24-7-5-4-6-8-24)27-10-11-28-33-29(21-31(40)35(27,28)3)34(2)14-13-26(38)19-25(34)20-30(33)39/h4-8,23,25-31,33,38-40H,9-22H2,1-3H3/t23-,25+,26-,27-,28+,29+,30-,31+,33+,34+,35-/m1/s1
• InChIKey: NKDDLORPNSREMI-MFPDQIHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-(4-benzylpiperazin-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-benzylpiperazin-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: 164282073
• PubChem CID: 71692132

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.081677
• LogD (pH = 7.4): 3.5155303
• Log P: 3.6944966
• Molar Refractivity: 163.0676 cm^3
• Polarizability: 64.68341 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds