2-[(1R,2S,10S,11S,13R,14S,15S,17S)-17-(acetyloxy)-1-fluoro-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

• ChemBase ID: 210396
• Molecular Formular: C26H33FO6
• Molecular Mass: 460.5350232
• Monoisotopic Mass: 460.226117
• SMILES: [C@@]12([C@H]([C@H]3[C@@]([C@@]4(C(=CC(=O)C=C4)CC3)C)([C@H](C2)OC(=O)C)F)C[C@H]([C@@H]1C(=O)COC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@]2(C)[C@@H](C(=O)COC(=O)C)[C@@H](C[C@H]2[C@H]2[C@@]1(F)[C@@]1(C)C=CC(=O)C=C1CC2)C
• InChI: InChI=1S/C26H33FO6/c1-14-10-20-19-7-6-17-11-18(30)8-9-25(17,5)26(19,27)22(33-16(3)29)12-24(20,4)23(14)21(31)13-32-15(2)28/h8-9,11,14,19-20,22-23H,6-7,10,12-13H2,1-5H3/t14-,19+,20+,22+,23-,24+,25+,26+/m1/s1
• InChIKey: UXIOOFFEDDGBOZ-FCBHJEQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,10S,11S,13R,14S,15S,17S)-17-(acetyloxy)-1-fluoro-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1R,2S,10S,11S,13R,14S,15S,17S)-17-(acetyloxy)-1-fluoro-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164266306
• PubChem CID: 16403274

CALCULATED PROPERTIES

• Acid pKa: 17.090357
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2332919
• LogD (pH = 7.4): 3.2332919
• Log P: 3.2332919
• Molar Refractivity: 119.4729 cm^3
• Polarizability: 46.66043 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