(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-17-yl propanoate

• ChemBase ID: 208386
• Molecular Formular: C25H33FO6
• Molecular Mass: 448.5243232
• Monoisotopic Mass: 448.226117
• SMILES: [C@@]12([C@H]([C@H]3[C@@]([C@@]4(C(=CC(=O)C=C4)CC3)C)([C@H](C2)OC(=O)CC)F)C[C@H]([C@@]1(C(=O)CO)O)C)C
• Canonical SMILES: CCC(=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(O)C(=O)CO)C
• InChI: InChI=1S/C25H33FO6/c1-5-21(30)32-20-12-23(4)18(10-14(2)25(23,31)19(29)13-27)17-7-6-15-11-16(28)8-9-22(15,3)24(17,20)26/h8-9,11,14,17-18,20,27,31H,5-7,10,12-13H2,1-4H3/t14-,17+,18+,20+,22+,23+,24+,25+/m1/s1
• InChIKey: OUCYFHOXWKSTGO-GEZXMJFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-17-yl propanoate
• IUPAC Traditional name: (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-17-yl propanoate

Database IDs

• PubChem SID: 164264296
• PubChem CID: 16402217

CALCULATED PROPERTIES

• Acid pKa: 12.450885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.823231
• LogD (pH = 7.4): 2.8232272
• Log P: 2.823231
• Molar Refractivity: 116.2713 cm^3
• Polarizability: 45.300625 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds