ol

• ChemBase ID: 210922
• Molecular Formular: C25H40NO5
• Molecular Mass: 434.5888
• Monoisotopic Mass: 434.29064839
• SMILES: C12(N(C(CO1)(C)C)[O])C[C@H]1[C@@]([C@@H]3[C@H]([C@H]4[C@@]([C@](CC4)(C(=O)C)O)(CC3)C)C[C@@H]1O)(CC2)C
• Canonical SMILES: O[C@H]1C[C@@H]2[C@@H]([C@@]3([C@@H]1CC1(CC3)OCC(N1[O])(C)C)C)CC[C@]1([C@H]2CC[C@]1(O)C(=O)C)C
• InChI: InChI=1S/C25H40NO5/c1-15(27)25(29)9-7-18-16-12-20(28)19-13-24(26(30)21(2,3)14-31-24)11-10-22(19,4)17(16)6-8-23(18,25)5/h16-20,28-29H,6-14H2,1-5H3/t16-,17+,18+,19-,20+,22-,23+,24?,25+/m1/s1
• InChIKey: XFSSIDMMBOJNER-BPYIWHJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)

Database IDs

• PubChem SID: 164266832
• PubChem CID: 16403559

CALCULATED PROPERTIES

• Acid pKa: 12.697014
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4812505
• LogD (pH = 7.4): 2.4812484
• Log P: 2.4812505
• Molar Refractivity: 116.5015 cm^3
• Polarizability: 46.875874 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds