2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyl(4,4,6,6-2H4)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-4-hydroxybutanamido]acetic acid

• ChemBase ID: 136538
• Molecular Formular: C25H41NO6
• Molecular Mass: 451.59614
• Monoisotopic Mass: 451.29338804
• SMILES: C1C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H](C[C@@H]2C[C@@H]1O)O)CC[C@@H]4[C@@H](CCC(=O)NCC(=O)O)O)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)O)O)C)O)C
• InChI: InChI=1S/C25H41NO6/c1-24-9-7-15(27)11-14(24)12-20(29)23-17-4-3-16(25(17,2)10-8-18(23)24)19(28)5-6-21(30)26-13-22(31)32/h14-20,23,27-29H,3-13H2,1-2H3,(H,26,30)(H,31,32)/t14-,15+,16+,17-,18-,19+,20+,23-,24-,25+/m0/s1
• InChIKey: XILGPPBPXPUXQG-DHSWEXDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyl(4,4,6,6-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-4-hydroxybutanamido]acetic acid
• IUPAC Traditional name: [(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyl(4,4,6,6-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-4-hydroxybutanamido]acetic acid
• Synonyms: 3α,7α-Dihydroxy-5β-cholanoic-2,2,4,4-d4 acid N-(carboxymethyl)amide; N-(3α,7α-Dihydroxy-24-oxocholan-24-yl)glycine-2,2,4,4-d4; Glycochenodeoxycholic-2,2,4,4-d4 acid

Database IDs

• PubChem SID: 162230808
• PubChem CID: 71309902

CALCULATED PROPERTIES

• Acid pKa: 3.5745497
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.9077065
• LogD (pH = 7.4): -2.3395293
• Log P: 1.0122384
• Molar Refractivity: 119.1212 cm^3
• Polarizability: 47.491936 Å^3
• Polar Surface Area: 127.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 453.57 by atom % calculation
• Empirical Formula (Hill Notation): C26D4H39NO5

DETAILS

Sigma Aldrich - 739715

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.