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

• ChemBase ID: 209196
• Molecular Formular: C28H37FO7
• Molecular Mass: 504.5875832
• Monoisotopic Mass: 504.25233174
• SMILES: [C@@]12([C@H]([C@H]3[C@@]([C@@]4(C(=CC(=O)C=C4)CC3)C)([C@H](C2)OC(=O)CC)F)C[C@H]([C@@]1(C(=O)COC(=O)CC)O)C)C
• Canonical SMILES: CCC(=O)O[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@@]1(F)[C@@]1(C)C=CC(=O)C=C1CC3)C[C@H]([C@]2(O)C(=O)COC(=O)CC)C
• InChI: InChI=1S/C28H37FO7/c1-6-23(32)35-15-21(31)28(34)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)22(14-26(20,28)5)36-24(33)7-2/h10-11,13,16,19-20,22,34H,6-9,12,14-15H2,1-5H3/t16-,19+,20+,22+,25+,26+,27+,28+/m1/s1
• InChIKey: XOTZOZXTPNJWFB-OKCRLJKSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265106
• PubChem CID: 16402654

CALCULATED PROPERTIES

• Acid pKa: 12.469062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9648921
• LogD (pH = 7.4): 3.9648886
• Log P: 3.9648921
• Molar Refractivity: 130.0497 cm^3
• Polarizability: 50.982582 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds