ethyl 2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-(formyloxy)-5-hydroxy-2,15-dimethyl(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]acetate

• ChemBase ID: 169429
• Molecular Formular: C29H47NO6
• Molecular Mass: 505.68658
• Monoisotopic Mass: 505.34033823
• SMILES: C1[C@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H]([C@@H](C2)OC=O)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](CCC(=O)NCC(=O)OCC)C)C)C)O
• Canonical SMILES: O=CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@@]1(C)CC2)[C@@H](CCC(=O)NCC(=O)OCC)C)C
• InChI: InChI=1S/C29H47NO6/c1-5-35-26(34)16-30-25(33)9-6-18(2)21-7-8-22-27-23(11-13-29(21,22)4)28(3)12-10-20(32)14-19(28)15-24(27)36-17-31/h17-24,27,32H,5-16H2,1-4H3,(H,30,33)/t18-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1
• InChIKey: CMQUKLSCYKPOHJ-RIVYKNMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-(formyloxy)-5-hydroxy-2,15-dimethyl(4,4,5,6,6-^2H₅)tetracyclo[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,9R,10R,11S,14R,15R)-9-(formyloxy)-5-hydroxy-2,15-dimethyl(4,4,5,6,6-^2H₅)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]acetate
• Synonyms: N-[(3α,5β,7α)-7-(Formyloxy)-3-hydroxy-24-oxocholan-24-yl]-glycine Ethyl Ester; 7-Formyloxy Glycochenodeoxycholic Acid-d5 Ethyl Ester

Database IDs

• PubChem SID: 162263561
• PubChem CID: 71316961

CALCULATED PROPERTIES

• Acid pKa: 12.8352165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5031507
• LogD (pH = 7.4): 3.5031495
• Log P: 3.503151
• Molar Refractivity: 136.256 cm^3
• Polarizability: 54.60863 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - F700932

Glycochenodeoxycholic Acid-d5 (G641257) derivative.