2-[(1R,2S,15S)-1-fluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,13-trien-14-yl]-2-oxoethyl propanoate

• ChemBase ID: 199278
• Molecular Formular: C24H29FO5
• Molecular Mass: 416.4824632
• Monoisotopic Mass: 416.19990225
• SMILES: [C@]12(C(=CCC1C1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)(C(C2)O)F)C(=O)COC(=O)CC)C
• Canonical SMILES: CCC(=O)OCC(=O)C1=CCC2[C@]1(C)CC(O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F
• InChI: InChI=1S/C24H29FO5/c1-4-21(29)30-13-19(27)18-8-7-16-17-6-5-14-11-15(26)9-10-23(14,3)24(17,25)20(28)12-22(16,18)2/h8-11,16-17,20,28H,4-7,12-13H2,1-3H3/t16?,17?,20?,22-,23-,24-/m0/s1
• InChIKey: VGZRXZORRFZAKE-UKZHJPNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,15S)-1-fluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-14-yl]-2-oxoethyl propanoate
• IUPAC Traditional name: 2-[(1R,2S,15S)-1-fluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-14-yl]-2-oxoethyl propanoate

Database IDs

• PubChem SID: 164255188
• PubChem CID: 16399371

CALCULATED PROPERTIES

• Acid pKa: 13.634792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.056071
• LogD (pH = 7.4): 3.0560706
• Log P: 3.056071
• Molar Refractivity: 111.2756 cm^3
• Polarizability: 42.562744 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds