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

• ChemBase ID: 209215
• Molecular Formular: C26H33FO7
• Molecular Mass: 476.5344232
• Monoisotopic Mass: 476.22103162
• 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@@]1(C(=O)COC(=O)C)O)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@@]1(F)[C@@]1(C)C=CC(=O)C=C1CC3)C[C@H]([C@]2(O)C(=O)COC(=O)C)C
• InChI: InChI=1S/C26H33FO7/c1-14-10-20-19-7-6-17-11-18(30)8-9-23(17,4)25(19,27)22(34-16(3)29)12-24(20,5)26(14,32)21(31)13-33-15(2)28/h8-9,11,14,19-20,22,32H,6-7,10,12-13H2,1-5H3/t14-,19+,20+,22+,23+,24+,25+,26+/m1/s1
• InChIKey: GTECTIGXIMGLJQ-YIEQOVFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,10S,11S,13R,14R,15S,17S)-17-(acetyloxy)-1-fluoro-14-hydroxy-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,14R,15S,17S)-17-(acetyloxy)-1-fluoro-14-hydroxy-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: 164265125
• PubChem CID: 15219297

CALCULATED PROPERTIES

• Acid pKa: 12.469057
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5638204
• LogD (pH = 7.4): 2.5638168
• Log P: 2.5638206
• Molar Refractivity: 120.7959 cm^3
• Polarizability: 47.324425 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds