2-[(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(pentanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl pentanoate

• ChemBase ID: 208831
• Molecular Formular: C32H45FO7
• Molecular Mass: 560.6939032
• Monoisotopic Mass: 560.314932
• SMILES: [C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)([C@H](C2)O)F)C)(C(=O)COC(=O)CCCC)OC(=O)CCCC)C
• Canonical SMILES: CCCCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)COC(=O)CCCC
• InChI: InChI=1S/C32H45FO7/c1-6-8-10-27(37)39-19-26(36)32(40-28(38)11-9-7-2)20(3)16-24-23-13-12-21-17-22(34)14-15-29(21,4)31(23,33)25(35)18-30(24,32)5/h14-15,17,20,23-25,35H,6-13,16,18-19H2,1-5H3/t20-,23+,24+,25+,29+,30+,31+,32+/m1/s1
• InChIKey: VPPBYLVCVQXCGD-XWVXURLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264741
• PubChem CID: 16402453

CALCULATED PROPERTIES

• Acid pKa: 13.635489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.743167
• LogD (pH = 7.4): 5.7431664
• Log P: 5.743167
• Molar Refractivity: 148.4537 cm^3
• Polarizability: 58.310314 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds