ol hydrochloride

• ChemBase ID: 186748
• Molecular Formular: C36H46ClN4O10
• Molecular Mass: 730.22424
• Monoisotopic Mass: 729.29024637
• SMILES: c12c(C(=O)c3c(C1=O)cccc3OC)c(c1c(c2O)C[C@](C[C@@H]1O[C@@H]1OC([C@H](C(C1)N)O)C)(/C(=N/N=C1CC(N(C(C1)(C)C)[O])(C)C)/C)O)O.Cl
• Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@H]4CC(N)[C@@H](C(O4)C)O)C[C@](Cc3c(c1C2=O)O)(O)/C(=N/N=C1CC(C)(C)N(C(C1)(C)C)[O])/C.Cl
• InChI: InChI=1S/C36H45N4O10.ClH/c1-16-29(41)21(37)11-24(49-16)50-23-15-36(46,17(2)38-39-18-12-34(3,4)40(47)35(5,6)13-18)14-20-26(23)33(45)28-27(31(20)43)30(42)19-9-8-10-22(48-7)25(19)32(28)44;/h8-10,16,21,23-24,29,41,43,45-46H,11-15,37H2,1-7H3;1H/b38-17+;/t16?,21?,23-,24-,29+,36-;/m0./s1
• InChIKey: FQDZSGCGMPFCJA-AOMXRRSGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242658
• PubChem CID: 52993481

CALCULATED PROPERTIES

• Acid pKa: 9.73247
• H Acceptors: 14
• H Donor: 5
• LogD (pH = 5.5): 0.30065954
• LogD (pH = 7.4): 1.3146672
• Log P: 2.615632
• Molar Refractivity: 181.3314 cm^3
• Polarizability: 70.86092 Å^3
• Polar Surface Area: 196.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds