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

• ChemBase ID: 225917
• 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](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)N1CCN(CC1)c1ccccc1)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)c1ccccc1)C)C)C
• InChI: InChI=1S/C34H52N2O3/c1-23(9-14-32(39)36-19-17-35(18-20-36)25-7-5-4-6-8-25)28-12-13-29-27-11-10-24-21-26(37)15-16-33(24,2)30(27)22-31(38)34(28,29)3/h4-8,23-24,26-31,37-38H,9-22H2,1-3H3/t23-,24-,26-,27+,28-,29+,30+,31+,33+,34-/m1/s1
• InChIKey: PSNOBCADFZHDLY-WPLFDSHESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281827
• PubChem CID: 71691925

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.166259
• LogD (pH = 7.4): 5.1698623
• Log P: 5.1699085
• Molar Refractivity: 157.361 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