(4R)-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]-1-(4-phenylpiperazin-1-yl)pentan-1-one

• ChemBase ID: 224863
• Molecular Formular: C34H52N2O3
• Molecular Mass: 536.78828
• Monoisotopic Mass: 536.39779353
• 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(CC1)c1ccccc1)C)C
• 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)c1ccccc1)C)C)O)C
• InChI: InChI=1S/C34H52N2O3/c1-23(9-12-31(39)36-19-17-35(18-20-36)25-7-5-4-6-8-25)27-10-11-28-32-29(14-16-34(27,28)3)33(2)15-13-26(37)21-24(33)22-30(32)38/h4-8,23-24,26-30,32,37-38H,9-22H2,1-3H3/t23-,24+,26-,27-,28+,29+,30+,32+,33+,34-/m1/s1
• InChIKey: SBSGFXKYRBKWFP-WNBROOGPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280773
• PubChem CID: 52994411

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.0883055
• LogD (pH = 7.4): 5.0919085
• Log P: 5.0919547
• Molar Refractivity: 157.438 cm^3
• Polarizability: 61.841797 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds