(4R)-N-(pyridin-4-ylmethyl)-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]pentanamide

• ChemBase ID: 226371
• Molecular Formular: C30H46N2O4
• Molecular Mass: 498.69724
• Monoisotopic Mass: 498.34575796
• 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)NCc1ccncc1)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)NCc1ccncc1)C)C)O)C
• InChI: InChI=1S/C30H46N2O4/c1-18(4-7-27(36)32-17-19-9-12-31-13-10-19)22-5-6-23-28-24(16-26(35)30(22,23)3)29(2)11-8-21(33)14-20(29)15-25(28)34/h9-10,12-13,18,20-26,28,33-35H,4-8,11,14-17H2,1-3H3,(H,32,36)/t18-,20+,21-,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1
• InChIKey: ZCMMGXWHAKYRQX-XDZGTSNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-(pyridin-4-ylmethyl)-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]pentanamide
• IUPAC Traditional name: (4R)-N-(pyridin-4-ylmethyl)-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]pentanamide

Database IDs

• PubChem SID: 164282281
• PubChem CID: 71692312

CALCULATED PROPERTIES

• Acid pKa: 15.409997
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.29634
• LogD (pH = 7.4): 2.4044075
• Log P: 2.4060285
• Molar Refractivity: 139.9639 cm^3
• Polarizability: 55.618584 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds