(4R)-1-[4-(pyridin-2-yl)piperazin-1-yl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentan-1-one

• ChemBase ID: 226210
• Molecular Formular: C33H51N3O4
• Molecular Mass: 553.77574
• Monoisotopic Mass: 553.38795713
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)N1CCN(c2ncccc2)CC1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCN(CC1)c1ccccn1)C)C)O)C
• InChI: InChI=1S/C33H51N3O4/c1-21(7-10-30(40)36-16-14-35(15-17-36)29-6-4-5-13-34-29)24-8-9-25-31-26(20-28(39)33(24,25)3)32(2)12-11-23(37)18-22(32)19-27(31)38/h4-6,13,21-28,31,37-39H,7-12,14-20H2,1-3H3/t21-,22+,23-,24-,25+,26+,27-,28+,31+,32+,33-/m1/s1
• InChIKey: MMIWNBJETSSLKG-VTRYNRAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-[4-(pyridin-2-yl)piperazin-1-yl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-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-(pyridin-2-yl)piperazin-1-yl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentan-1-one

Database IDs

• PubChem SID: 164282120
• PubChem CID: 71692176

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.3708875
• LogD (pH = 7.4): 3.1959927
• Log P: 3.2379289
• Molar Refractivity: 157.1101 cm^3
• Polarizability: 61.560287 Å^3
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 18.296339
• H Acceptors: 6
• H Donor: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds