2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl(4,4,6,6-2H4)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]acetic acid

• ChemBase ID: 136507
• Molecular Formular: C26H43NO5
• Molecular Mass: 449.62332
• Monoisotopic Mass: 449.31412348
• SMILES: C1C[C@]2([C@H](CC[C@@H]3[C@@H]2C[C@@H]([C@]2([C@H]3CC[C@@H]2[C@H](C)CCC(=O)NCC(=O)O)C)O)C[C@@H]1O)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)O)C)C)C
• InChI: InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
• InChIKey: WVULKSPCQVQLCU-BUXLTGKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl(4,4,6,6-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]acetic acid
• IUPAC Traditional name: [(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl(4,4,6,6-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]acetic acid
• Synonyms: 2α,12α-Dihydroxy-5β-cholanoic-2,2,4,4-d4 acid N-(carboxymethyl)amide; N-(3α,12α-Dihydroxy-24-oxocholan-24-yl-2-,2,4,4-d4)glycine; Glycodesoxycholic-2,2,4,4-d4 acid; Glycodeoxycholic-2,2,4,4-d4 acid

Database IDs

• MDL Number: MFCD06658888
• PubChem SID: 162230777
• PubChem CID: 71309868

CALCULATED PROPERTIES

• Acid pKa: 3.7733188
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.95795584
• LogD (pH = 7.4): -0.58847976
• Log P: 2.685976
• Molar Refractivity: 122.0003 cm^3
• Polarizability: 48.680336 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

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 - 739707

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.