methyl (1S,2S,10S,11S,14R,15S,17R)-14-(acetyloxy)-14-[2-(acetyloxy)acetyl]-1-fluoro-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-17-carboxylate

• ChemBase ID: 210868
• Molecular Formular: C27H33FO8
• Molecular Mass: 504.5445232
• Monoisotopic Mass: 504.21594624
• SMILES: [C@]12([C@H](C[C@@]3([C@@](C(=O)COC(=O)C)(CC[C@H]3[C@@H]2CCC2=CC(=O)C=C[C@]12C)OC(=O)C)C)C(=O)OC)F
• Canonical SMILES: COC(=O)[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@@]1(F)[C@@]1(C)C=CC(=O)C=C1CC3)CC[C@]2(OC(=O)C)C(=O)COC(=O)C
• InChI: InChI=1S/C27H33FO8/c1-15(29)35-14-22(32)26(36-16(2)30)11-9-19-20-7-6-17-12-18(31)8-10-24(17,3)27(20,28)21(23(33)34-5)13-25(19,26)4/h8,10,12,19-21H,6-7,9,11,13-14H2,1-5H3/t19-,20-,21+,24-,25-,26-,27-/m0/s1
• InChIKey: CTIBLZWMABUHFY-ORQBJAPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,2S,10S,11S,14R,15S,17R)-14-(acetyloxy)-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-diene-17-carboxylate
• IUPAC Traditional name: methyl (1S,2S,10S,11S,14R,15S,17R)-14-(acetyloxy)-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-diene-17-carboxylate

Database IDs

• PubChem SID: 164266778
• PubChem CID: 16403529

CALCULATED PROPERTIES

• Acid pKa: 15.598557
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7982974
• LogD (pH = 7.4): 2.7982974
• Log P: 2.7982974
• Molar Refractivity: 125.8178 cm^3
• Polarizability: 49.351646 Å^3
• Polar Surface Area: 113.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds