2-[(1R,2S,10S,11S,14R,15S)-1-fluoro-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl acetate

• ChemBase ID: 287251
• Molecular Formular: C23H29FO6
• Molecular Mass: 420.4711632
• Monoisotopic Mass: 420.19481687
• SMILES: O=C1C=C2CC[C@H]3[C@@H]4CC[C@@](O)([C@]4(CC(=O)[C@@]3([C@]2(CC1)C)F)C)C(=O)COC(=O)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)F
• InChI: InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-17,29H,4-9,11-12H2,1-3H3/t16-,17-,20-,21-,22-,23-/m0/s1
• InChIKey: UUHYILPJUKGJDI-XYNXPQAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,10S,11S,14R,15S)-1-fluoro-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1R,2S,10S,11S,14R,15S)-1-fluoro-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl acetate
• Synonyms: Fludrocortisone acetate

Database IDs

• CAS Number: 514-36-3
• MDL Number: MFCD00864160
• PubChem SID: 180672782
• PubChem CID: 15595707

CALCULATED PROPERTIES

• Acid pKa: 12.600282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3234265
• LogD (pH = 7.4): 2.3234239
• Log P: 2.3234265
• Molar Refractivity: 105.2572 cm^3
• Polarizability: 41.35411 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%