2-[(1S,2S,4R,8S,9S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-8-yl]-2-oxoethyl acetate

• ChemBase ID: 208397
• Molecular Formular: C26H31FO6
• Molecular Mass: 458.5191432
• Monoisotopic Mass: 458.21046693
• SMILES: [C@@]12([C@@]3([C@H]([C@H]4C(=CC3)[C@@]3(C(=CC(=O)C=C3)[C@H](C4)F)C)C[C@H]1OC(O2)(C)C)C)C(=O)COC(=O)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)CC=C2[C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)(C)C
• InChI: InChI=1S/C26H31FO6/c1-14(28)31-13-21(30)26-22(32-23(2,3)33-26)12-18-16-11-20(27)19-10-15(29)6-8-24(19,4)17(16)7-9-25(18,26)5/h6-8,10,16,18,20,22H,9,11-13H2,1-5H3/t16-,18+,20+,22-,24-,25+,26-/m1/s1
• InChIKey: KWCRYAKNMDCXSU-LPWJMPDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,4R,8S,9S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-11,14,17-trien-8-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,2S,4R,8S,9S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-11,14,17-trien-8-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164264307
• PubChem CID: 16402223

CALCULATED PROPERTIES

• Acid pKa: 14.611244
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9051023
• LogD (pH = 7.4): 2.9051023
• Log P: 2.9051023
• Molar Refractivity: 120.2942 cm^3
• Polarizability: 46.307827 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds