(4R)-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]-N-(pyridin-3-yl)pentanamide

• ChemBase ID: 224867
• 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](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)Nc1cnccc1)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)Nc1cccnc1)C)C)O)C
• InChI: InChI=1S/C29H44N2O3/c1-18(6-9-26(34)31-20-5-4-14-30-17-20)22-7-8-23-27-24(11-13-29(22,23)3)28(2)12-10-21(32)15-19(28)16-25(27)33/h4-5,14,17-19,21-25,27,32-33H,6-13,15-16H2,1-3H3,(H,31,34)/t18-,19+,21-,22-,23+,24+,25+,27+,28+,29-/m1/s1
• InChIKey: MSLLTPAWMJEVBY-KJDQENKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-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]-N-(pyridin-3-yl)pentanamide
• IUPAC Traditional name: (4R)-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]-N-(pyridin-3-yl)pentanamide

Database IDs

• PubChem SID: 164280777
• PubChem CID: 52994414

CALCULATED PROPERTIES

• Acid pKa: 12.717021
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.9013114
• LogD (pH = 7.4): 3.9295578
• Log P: 3.929935
• Molar Refractivity: 135.3942 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