(4R)-1-(4-acetylpiperazin-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: 224694
• Molecular Formular: C30H50N2O4
• Molecular Mass: 502.729
• Monoisotopic Mass: 502.37705809
• 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(C(=O)C)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)C(=O)C)C)C)O)C
• InChI: InChI=1S/C30H50N2O4/c1-19(5-8-27(36)32-15-13-31(14-16-32)20(2)33)23-6-7-24-28-25(10-12-30(23,24)4)29(3)11-9-22(34)17-21(29)18-26(28)35/h19,21-26,28,34-35H,5-18H2,1-4H3/t19-,21+,22-,23-,24+,25+,26+,28+,29+,30-/m1/s1
• InChIKey: QLJGSVSZRKHDSC-HLXOTOIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-(4-acetylpiperazin-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-acetylpiperazin-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: 164280604
• PubChem CID: 52994355

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4277256
• LogD (pH = 7.4): 2.427729
• Log P: 2.427729
• Molar Refractivity: 141.2107 cm^3
• Polarizability: 55.99805 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds