2-[(1R,2S,15S)-17-(acetyloxy)-1-fluoro-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,13-trien-14-yl]-2-oxoethyl acetate

• ChemBase ID: 184909
• Molecular Formular: C25H29FO6
• Molecular Mass: 444.4925632
• Monoisotopic Mass: 444.19481687
• SMILES: [C@]12(C(=CCC1C1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)(C(C2)OC(=O)C)F)C(=O)COC(=O)C)C
• Canonical SMILES: CC(=O)OC1C[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)31-13-21(30)20-8-7-18-19-6-5-16-11-17(29)9-10-24(16,4)25(19,26)22(32-15(2)28)12-23(18,20)3/h8-11,18-19,22H,5-7,12-13H2,1-4H3/t18?,19?,22?,23-,24-,25-/m0/s1
• InChIKey: VWUYCCFTZNMQOR-VLCSLXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,15S)-17-(acetyloxy)-1-fluoro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1R,2S,15S)-17-(acetyloxy)-1-fluoro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164240819
• PubChem CID: 16396123

CALCULATED PROPERTIES

• Acid pKa: 17.327616
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7966604
• LogD (pH = 7.4): 2.7966604
• Log P: 2.7966604
• Molar Refractivity: 115.8002 cm^3
• Polarizability: 44.581966 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