(4R)-1-(pyrrolidin-1-yl)-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]pentan-1-one

• ChemBase ID: 225934
• Molecular Formular: C28H47NO4
• Molecular Mass: 461.67708
• Monoisotopic Mass: 461.35050899
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)N1CCCC1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCCC1)C)C)O)C
• InChI: InChI=1S/C28H47NO4/c1-17(6-9-25(33)29-12-4-5-13-29)20-7-8-21-26-22(16-24(32)28(20,21)3)27(2)11-10-19(30)14-18(27)15-23(26)31/h17-24,26,30-32H,4-16H2,1-3H3/t17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1
• InChIKey: CNFLPGMYCVAPPL-SREHDYERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-(pyrrolidin-1-yl)-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]pentan-1-one
• IUPAC Traditional name: (4R)-1-(pyrrolidin-1-yl)-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]pentan-1-one

Database IDs

• PubChem SID: 164281844
• PubChem CID: 71691935

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5286973
• LogD (pH = 7.4): 2.5287013
• Log P: 2.5287015
• Molar Refractivity: 129.9459 cm^3
• Polarizability: 51.723404 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds