{[(2R,14R,15S)-14-(acetyloxy)-14-[2-(acetyloxy)acetyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxy}phosphonic acid

• ChemBase ID: 182039
• Molecular Formular: C25H37O9P
• Molecular Mass: 512.529641
• Monoisotopic Mass: 512.21751939
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CCC1C1C([C@@]3(C(=CC1)CC(OP(=O)(O)O)CC3)C)CC2)OC(=O)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@]1(CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OP(=O)(O)O)OC(=O)C
• InChI: InChI=1S/C25H37O9P/c1-15(26)32-14-22(28)25(33-16(2)27)12-9-21-19-6-5-17-13-18(34-35(29,30)31)7-10-23(17,3)20(19)8-11-24(21,25)4/h5,18-21H,6-14H2,1-4H3,(H2,29,30,31)/t18?,19?,20?,21?,23-,24-,25-/m0/s1
• InChIKey: RUEZRUSCFUKLOZ-GENASHOISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,14R,15S)-14-(acetyloxy)-14-[2-(acetyloxy)acetyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}phosphonic acid
• IUPAC Traditional name: [(2R,14R,15S)-14-(acetyloxy)-14-[2-(acetyloxy)acetyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxyphosphonic acid

Database IDs

• PubChem SID: 164237949
• PubChem CID: 16395341

CALCULATED PROPERTIES

• Acid pKa: 1.6999943
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.39004746
• LogD (pH = 7.4): -0.34923413
• Log P: 2.7753701
• Molar Refractivity: 126.0348 cm^3
• Polarizability: 50.254066 Å^3
• Polar Surface Area: 136.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds