(4R)-1-[4-(3-chlorophenyl)piperazin-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

• ChemBase ID: 224832
• Molecular Formular: C34H51ClN2O3
• Molecular Mass: 571.23334
• Monoisotopic Mass: 570.35882118
• 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(c2cc(Cl)ccc2)CC1)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)c1cccc(c1)Cl)C)C)O)C
• InChI: InChI=1S/C34H51ClN2O3/c1-22(7-10-31(40)37-17-15-36(16-18-37)25-6-4-5-24(35)21-25)27-8-9-28-32-29(12-14-34(27,28)3)33(2)13-11-26(38)19-23(33)20-30(32)39/h4-6,21-23,26-30,32,38-39H,7-20H2,1-3H3/t22-,23+,26-,27-,28+,29+,30+,32+,33+,34-/m1/s1
• InChIKey: FFNLCEWONOMFOA-DATARQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-[4-(3-chlorophenyl)piperazin-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
• IUPAC Traditional name: (4R)-1-[4-(3-chlorophenyl)piperazin-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

Database IDs

• PubChem SID: 164280742
• PubChem CID: 52994400

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.6959467
• LogD (pH = 7.4): 5.6959987
• Log P: 5.6959996
• Molar Refractivity: 162.2428 cm^3
• Polarizability: 63.699337 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