(4R)-N-(2-methoxyphenyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase ID: 225989
• Molecular Formular: C31H47NO5
• Molecular Mass: 513.70858
• Monoisotopic Mass: 513.34542361
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)Nc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C31H47NO5/c1-18(9-12-28(36)32-24-7-5-6-8-26(24)37-4)21-10-11-22-29-23(17-27(35)31(21,22)3)30(2)14-13-20(33)15-19(30)16-25(29)34/h5-8,18-23,25,27,29,33-35H,9-17H2,1-4H3,(H,32,36)/t18-,19+,20-,21-,22+,23+,25-,27+,29+,30+,31-/m1/s1
• InChIKey: HWBVYXYBECUTBC-SQDAGOJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-(2-methoxyphenyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC Traditional name: (4R)-N-(2-methoxyphenyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

Database IDs

• PubChem SID: 164281899
• PubChem CID: 71691981

CALCULATED PROPERTIES

• Acid pKa: 12.49331
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.7591245
• LogD (pH = 7.4): 3.7591217
• Log P: 3.759125
• Molar Refractivity: 145.5298 cm^3
• Polarizability: 57.187046 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds