methyl (1S,2S,15S)-14-[2-(acetyloxy)acetyl]-1-fluoro-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,13-triene-17-carboxylate

• ChemBase ID: 182944
• Molecular Formular: C25H29FO6
• Molecular Mass: 444.4925632
• Monoisotopic Mass: 444.19481687
• SMILES: [C@]12(C(C[C@@]3(C(=CCC3C2CCC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)C)C)C(=O)OC)F
• Canonical SMILES: COC(=O)C1C[C@]2(C)C(=CCC2C2[C@@]1(F)[C@@]1(C)C=CC(=O)C=C1CC2)C(=O)COC(=O)C
• InChI: InChI=1S/C25H29FO6/c1-14(27)32-13-21(29)19-8-7-17-18-6-5-15-11-16(28)9-10-24(15,3)25(18,26)20(22(30)31-4)12-23(17,19)2/h8-11,17-18,20H,5-7,12-13H2,1-4H3/t17?,18?,20?,23-,24-,25-/m0/s1
• InChIKey: QJKIDXTXZKTSLZ-BOHYQTOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,2S,15S)-14-[2-(acetyloxy)acetyl]-1-fluoro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-triene-17-carboxylate
• IUPAC Traditional name: methyl (1S,2S,15S)-14-[2-(acetyloxy)acetyl]-1-fluoro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-triene-17-carboxylate

Database IDs

• PubChem SID: 164238854
• PubChem CID: 16395571

CALCULATED PROPERTIES

• Acid pKa: 17.338078
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9549847
• LogD (pH = 7.4): 2.9549847
• Log P: 2.9549847
• Molar Refractivity: 116.1422 cm^3
• Polarizability: 44.581787 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds