(1R,2S,10S,11S,15S,17R)-1-fluoro-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,13-trien-17-yl acetate

• ChemBase ID: 191716
• Molecular Formular: C23H27FO5
• Molecular Mass: 402.4558832
• Monoisotopic Mass: 402.18425218
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)([C@@H](C2)OC(=O)C)F)C(=O)CO)C
• Canonical SMILES: OCC(=O)C1=CC[C@@H]2[C@]1(C)C[C@@H](OC(=O)C)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
• InChI: InChI=1S/C23H27FO5/c1-13(26)29-20-11-21(2)16(6-7-18(21)19(28)12-25)17-5-4-14-10-15(27)8-9-22(14,3)23(17,20)24/h7-10,16-17,20,25H,4-6,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
• InChIKey: RCSVCMFFZQVIMI-RFZYENFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247626
• PubChem CID: 16397716

CALCULATED PROPERTIES

• Acid pKa: 13.883426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.355535
• LogD (pH = 7.4): 2.355535
• Log P: 2.355535
• Molar Refractivity: 106.6487 cm^3
• Polarizability: 40.73079 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds