(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-[4-(propan-2-yl)phenyl]pentanamide

• ChemBase ID: 223540
• Molecular Formular: C33H51NO3
• Molecular Mass: 509.76294
• Monoisotopic Mass: 509.3868945
• 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)Nc1ccc(cc1)C(C)C)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)Nc1ccc(cc1)C(C)C)C)C)O)C
• InChI: InChI=1S/C33H51NO3/c1-20(2)22-7-9-24(10-8-22)34-30(37)13-6-21(3)26-11-12-27-31-28(15-17-33(26,27)5)32(4)16-14-25(35)18-23(32)19-29(31)36/h7-10,20-21,23,25-29,31,35-36H,6,11-19H2,1-5H3,(H,34,37)/t21-,23+,25-,26-,27+,28+,29+,31+,32+,33-/m1/s1
• InChIKey: UJORINOWNDGRTQ-NZNRPEBNSA-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-[4-(propan-2-yl)phenyl]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-(4-isopropylphenyl)pentanamide

Database IDs

• PubChem SID: 164279450
• PubChem CID: 49652304

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 14.503339
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 6.3926163
• LogD (pH = 7.4): 6.3926167
• Log P: 6.3926167
• Molar Refractivity: 151.7419 cm^3
• Polarizability: 59.503716 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds