2-[(2R,5S,10R,13R,14R,15S)-5,14-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-2-oxoethyl acetate

• ChemBase ID: 204119
• Molecular Formular: C24H36O5
• Molecular Mass: 404.53964
• Monoisotopic Mass: 404.25627425
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)C[C@H]([C@@]1(C(=O)COC(=O)C)O)C)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3C[C@H]([C@]2(O)C(=O)COC(=O)C)C)C)C1)C
• InChI: InChI=1S/C24H36O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h5,14,17-20,26,28H,6-13H2,1-4H3/t14-,17+,18-,19?,20?,22+,23+,24+/m1/s1
• InChIKey: UREXXQAEJYMHKC-KCVAGPIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,5S,10R,13R,14R,15S)-5,14-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(2R,5S,10R,13R,14R,15S)-5,14-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164260029
• PubChem CID: 16401061

CALCULATED PROPERTIES

• Acid pKa: 12.473809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8227835
• LogD (pH = 7.4): 2.82278
• Log P: 2.8227835
• Molar Refractivity: 110.482 cm^3
• Polarizability: 43.86505 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds