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

• ChemBase ID: 224507
• Molecular Formular: C35H55ClN2O3
• Molecular Mass: 587.2758
• Monoisotopic Mass: 586.39012131
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)N1CCN(Cc2ccccc2)CC1)C)C.Cl
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCN(CC1)Cc1ccccc1)C)C)O)C.Cl
• InChI: InChI=1S/C35H54N2O3.ClH/c1-24(9-12-32(40)37-19-17-36(18-20-37)23-25-7-5-4-6-8-25)28-10-11-29-33-30(14-16-35(28,29)3)34(2)15-13-27(38)21-26(34)22-31(33)39;/h4-8,24,26-31,33,38-39H,9-23H2,1-3H3;1H/t24-,26+,27-,28-,29+,30+,31+,33+,34+,35-;/m1./s1
• InChIKey: HHPVEMAMYBVCGZ-XMHQQGFVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280417
• PubChem CID: 52994301

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3124883
• LogD (pH = 7.4): 4.746341
• Log P: 4.9253078
• Molar Refractivity: 161.5521 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

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds