2-[(1R,2S,10S,11S,13R,14R,15S,17S)-14,17-bis(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: 208068
• Molecular Formular: C28H35FO8
• Molecular Mass: 518.5711032
• Monoisotopic Mass: 518.2315963
• SMILES: [C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)([C@H](C2)OC(=O)C)F)C)(C(=O)COC(=O)C)OC(=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(OC(=O)C)C(=O)COC(=O)C)C
• InChI: InChI=1S/C28H35FO8/c1-15-11-22-21-8-7-19-12-20(33)9-10-25(19,5)27(21,29)24(36-17(3)31)13-26(22,6)28(15,37-18(4)32)23(34)14-35-16(2)30/h9-10,12,15,21-22,24H,7-8,11,13-14H2,1-6H3/t15-,21+,22+,24+,25+,26+,27+,28+/m1/s1
• InChIKey: VLPVMWBPYOMWEP-FVYJRJPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,10S,11S,13R,14R,15S,17S)-14,17-bis(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,14R,15S,17S)-14,17-bis(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: 164263978
• PubChem CID: 16402066

CALCULATED PROPERTIES

• Acid pKa: 15.564522
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.004946
• LogD (pH = 7.4): 3.004946
• Log P: 3.004946
• Molar Refractivity: 129.9474 cm^3
• Polarizability: 51.178364 Å^3
• Polar Surface Area: 113.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds