(4R)-1-(4-benzylpiperazin-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: 226122
• Molecular Formular: C35H54N2O3
• Molecular Mass: 550.81486
• Monoisotopic Mass: 550.4134436
• 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)N1CCN(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)N1CCN(CC1)Cc1ccccc1)C)C)C
• InChI: InChI=1S/C35H54N2O3/c1-24(9-14-33(40)37-19-17-36(18-20-37)23-25-7-5-4-6-8-25)29-12-13-30-28-11-10-26-21-27(38)15-16-34(26,2)31(28)22-32(39)35(29,30)3/h4-8,24,26-32,38-39H,9-23H2,1-3H3/t24-,26-,27-,28+,29-,30+,31+,32+,34+,35-/m1/s1
• InChIKey: UTMFIKFVXBHDRL-GSUIVHTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-(4-benzylpiperazin-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-benzylpiperazin-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: 164282032
• PubChem CID: 50993439

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.390442
• LogD (pH = 7.4): 4.824295
• Log P: 5.0032616
• Molar Refractivity: 161.4751 cm^3
• Polarizability: 64.07313 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds