2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl}pentanamido)acetic acid

• ChemBase ID: 117241
• Molecular Formular: C26H43NO6
• Molecular Mass: 465.62272
• Monoisotopic Mass: 465.3090381
• SMILES: C12(C(C3C(C4(C(CC3O)CC(CC4)O)C)CC1O)CCC2C(CCC(=O)NCC(=O)O)C)C
• Canonical SMILES: OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)NCC(=O)O)C)C)O)C
• InChI: InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)
• InChIKey: RFDAIACWWDREDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl}pentanamido)acetic acid
• IUPAC Traditional name: glycocholic acid
• Synonyms: N-(3,7,12-trihydroxy-24-oxocholan-24-yl)glycine

Database IDs

• MDL Number: MFCD21092024
• PubChem SID: 162102512
• PubChem CID: 755

CALCULATED PROPERTIES

• Acid pKa: 3.773337
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.35080916
• LogD (pH = 7.4): -1.8972445
• Log P: 1.3772112
• Molar Refractivity: 123.5928 cm^3
• Polarizability: 49.32588 Å^3
• Polar Surface Area: 127.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.026

Product Information

• Purity: 95%