(1R,2S,10S,13R,14S,15S)-1-fluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase ID: 119638
• Molecular Formular: C21H27FO6
• Molecular Mass: 394.4338832
• Monoisotopic Mass: 394.1791668
• SMILES: [C@]12([C@]([C@@H](CC1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)(C(C2)O)F)O)(C(=O)CO)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)[C@H](O)CC2[C@]1(C)CC(O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
• InChI: InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14?,15+,16?,18-,19-,20-,21-/m0/s1
• InChIKey: GFNANZIMVAIWHM-ZFAYPJMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,10S,13R,14S,15S)-1-fluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC Traditional name: (1R,2S,10S,13R,14S,15S)-1-fluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• Synonyms: (8S,9R,10S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one

Database IDs

• PubChem SID: 162107707
• PubChem CID: 16394619

CALCULATED PROPERTIES

• Acid pKa: 11.751343
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.241693
• LogD (pH = 7.4): 0.24167393
• Log P: 0.24169324
• Molar Refractivity: 99.3828 cm^3
• Polarizability: 38.45974 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true