methyl (1S,2S,10S,11S,13R,14S,15S,17R)-14-[2-(acetyloxy)acetyl]-1-fluoro-13,14-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-17-carboxylate

• ChemBase ID: 210850
• Molecular Formular: C25H31FO8
• Molecular Mass: 478.5072432
• Monoisotopic Mass: 478.20029617
• SMILES: [C@]12([C@H](C[C@@]3([C@]([C@@H](C[C@H]3[C@@H]2CCC2=CC(=O)C=C[C@]12C)O)(C(=O)COC(=O)C)O)C)C(=O)OC)F
• Canonical SMILES: COC(=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)O
• InChI: InChI=1S/C25H31FO8/c1-13(27)34-12-20(30)25(32)19(29)10-17-16-6-5-14-9-15(28)7-8-22(14,2)24(16,26)18(21(31)33-4)11-23(17,25)3/h7-9,16-19,29,32H,5-6,10-12H2,1-4H3/t16-,17-,18+,19+,22-,23-,24-,25-/m0/s1
• InChIKey: OQKUXXQTICQMSZ-WMDJCWNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,2S,10S,11S,13R,14S,15S,17R)-14-[2-(acetyloxy)acetyl]-1-fluoro-13,14-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-17-carboxylate
• IUPAC Traditional name: methyl (1S,2S,10S,11S,13R,14S,15S,17R)-14-[2-(acetyloxy)acetyl]-1-fluoro-13,14-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-17-carboxylate

Database IDs

• PubChem SID: 164266760
• PubChem CID: 16403521

CALCULATED PROPERTIES

• Acid pKa: 11.761041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.282268
• LogD (pH = 7.4): 1.2822495
• Log P: 1.2822683
• Molar Refractivity: 118.0278 cm^3
• Polarizability: 46.1711 Å^3
• Polar Surface Area: 127.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds