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

• ChemBase ID: 209242
• Molecular Formular: C27H33FO6
• Molecular Mass: 472.5457232
• Monoisotopic Mass: 472.226117
• 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)CCC)F)C(=O)COC(=O)C)C
• Canonical SMILES: CCCC(=O)O[C@H]1C[C@]2(C)C(=CC[C@H]2[C@H]2[C@@]1(F)[C@@]1(C)C=CC(=O)C=C1CC2)C(=O)COC(=O)C
• InChI: InChI=1S/C27H33FO6/c1-5-6-24(32)34-23-14-25(3)19(9-10-21(25)22(31)15-33-16(2)29)20-8-7-17-13-18(30)11-12-26(17,4)27(20,23)28/h10-13,19-20,23H,5-9,14-15H2,1-4H3/t19-,20-,23-,25-,26-,27-/m0/s1
• InChIKey: ZSPGCTALETZWPV-SXHJYDLJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265152
• PubChem CID: 6573721

CALCULATED PROPERTIES

• Acid pKa: 17.327616
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.941765
• LogD (pH = 7.4): 3.941765
• Log P: 3.941765
• Molar Refractivity: 125.0281 cm^3
• Polarizability: 48.24453 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds