ethyl 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]acetate

• ChemBase ID: 132137
• Molecular Formular: C28H47NO4
• Molecular Mass: 461.67708
• Monoisotopic Mass: 461.35050899
• SMILES: CCOC(=O)CNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@H](C2)O)C)C
• Canonical SMILES: CCOC(=O)CNC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C28H47NO4/c1-5-33-26(32)17-29-25(31)11-6-18(2)22-9-10-23-21-8-7-19-16-20(30)12-14-27(19,3)24(21)13-15-28(22,23)4/h18-24,30H,5-17H2,1-4H3,(H,29,31)/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1
• InChIKey: JRXQPFBKHYDFPV-CUYCEIPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]acetate
• IUPAC Traditional name: ethyl 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]acetate
• Synonyms: 3α-Hydroxy-5β-cholan-24-oic acid N-(carboxymethyl)amide ethyl ester; Glycolithocholic acid ethyl ester

Database IDs

• CAS Number: 100929-89-3
• MDL Number: MFCD00063334
• PubChem SID: 24895316; 162226414
• PubChem CID: 16219441

CALCULATED PROPERTIES

• Acid pKa: 12.9779625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.419489
• LogD (pH = 7.4): 4.419488
• Log P: 4.419489
• Molar Refractivity: 130.0025 cm^3
• Polarizability: 51.976418 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter