(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

• ChemBase ID: 139729
• Molecular Formular: C24H40O3
• Molecular Mass: 376.5726
• Monoisotopic Mass: 376.29774514
• SMILES: [C@H]1(CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC[C@@H]2C1)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
• InChI: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
• InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-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]pentanoic acid
• IUPAC Traditional name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-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]pentanoic acid
• Synonyms: Lithocholic acid-2,2,3,4,4-d5; 石胆酸-2,2,3,4,4-d5

Database IDs

• MDL Number: MFCD01075455
• PubChem SID: 162233977; 24882135
• PubChem CID: 16217613

CALCULATED PROPERTIES

• Acid pKa: 4.7910433
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2362366
• LogD (pH = 7.4): 2.4612968
• Log P: 5.0220704
• Molar Refractivity: 107.6813 cm^3
• Polarizability: 43.144962 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 184-186 °C(lit.)
• Mass Shift: M+5

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 381.59 by atom % calculation
• Empirical Formula (Hill Notation): C24D5H35O3

DETAILS

Sigma Aldrich - 614033

Packaging
100 mg in glass bottle
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.