(4R)-N-(4-acetylphenyl)-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]pentanamide

• ChemBase ID: 224591
• Molecular Formular: C32H47NO4
• Molecular Mass: 509.71988
• Monoisotopic Mass: 509.35050899
• 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(C(=O)C)cc1)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(=O)C)C)C)O)C
• InChI: InChI=1S/C32H47NO4/c1-19(5-12-29(37)33-23-8-6-21(7-9-23)20(2)34)25-10-11-26-30-27(14-16-32(25,26)4)31(3)15-13-24(35)17-22(31)18-28(30)36/h6-9,19,22,24-28,30,35-36H,5,10-18H2,1-4H3,(H,33,37)/t19-,22+,24-,25-,26+,27+,28+,30+,31+,32-/m1/s1
• InChIKey: FORWRDQSUGFECJ-MKSKTOIOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280501
• PubChem CID: 52994327

CALCULATED PROPERTIES

• Acid pKa: 13.6510105
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.7052546
• LogD (pH = 7.4): 4.7052546
• Log P: 4.705255
• Molar Refractivity: 147.9539 cm^3
• Polarizability: 57.780956 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds