(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-(3,4,5-trifluorophenyl)pentanamide

• ChemBase ID: 226420
• Molecular Formular: C30H42F3NO3
• Molecular Mass: 521.6545896
• Monoisotopic Mass: 521.31167887
• 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)Nc1cc(c(c(c1)F)F)F)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)Nc1cc(F)c(c(c1)F)F)C)C)C
• InChI: InChI=1S/C30H42F3NO3/c1-16(4-9-27(37)34-18-13-24(31)28(33)25(32)14-18)21-7-8-22-20-6-5-17-12-19(35)10-11-29(17,2)23(20)15-26(36)30(21,22)3/h13-14,16-17,19-23,26,35-36H,4-12,15H2,1-3H3,(H,34,37)/t16-,17-,19-,20+,21-,22+,23+,26+,29+,30-/m1/s1
• InChIKey: FXHUROIZHOHVJQ-VODUERFLSA-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-(3,4,5-trifluorophenyl)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-(3,4,5-trifluorophenyl)pentanamide

Database IDs

• PubChem SID: 164282330
• PubChem CID: 71692361

CALCULATED PROPERTIES

• Acid pKa: 13.448326
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.6536665
• LogD (pH = 7.4): 5.6536665
• Log P: 5.653667
• Molar Refractivity: 138.1233 cm^3
• Polarizability: 53.09147 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds