(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]-N-(pyridin-3-yl)pentanamide

• ChemBase ID: 225195
• Molecular Formular: C29H44N2O3
• Molecular Mass: 468.67126
• Monoisotopic Mass: 468.33519328
• 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)Nc1cnccc1)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)Nc1cccnc1)C)C)C
• InChI: InChI=1S/C29H44N2O3/c1-18(6-11-27(34)31-20-5-4-14-30-17-20)23-9-10-24-22-8-7-19-15-21(32)12-13-28(19,2)25(22)16-26(33)29(23,24)3/h4-5,14,17-19,21-26,32-33H,6-13,15-16H2,1-3H3,(H,31,34)/t18-,19-,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1
• InChIKey: VVEBJZDKDJCYQK-FKKYTCBOSA-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]-N-(pyridin-3-yl)pentanamide
• 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]-N-(pyridin-3-yl)pentanamide

Database IDs

• PubChem SID: 164281105
• PubChem CID: 56723751

CALCULATED PROPERTIES

• Acid pKa: 12.717021
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.979265
• LogD (pH = 7.4): 4.0075116
• Log P: 4.007889
• Molar Refractivity: 135.3172 cm^3
• Polarizability: 53.14882 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds