(4R)-4-[(1S,2S,5R,7R,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl(16,17-2H2)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

• ChemBase ID: 135343
• Molecular Formular: C24H40O3
• Molecular Mass: 376.5726
• Monoisotopic Mass: 376.29774514
• SMILES: C1[C@H]2[C@@H](CC[C@H]3[C@@]2(CC[C@H](C3)O)C)[C@@H]2CC[C@@H]([C@]2(C1)C)[C@H](C)CCC(=O)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,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl(16,17-^2H₂)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,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl(16,17-^2H₂)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• Synonyms: Lithocholic acid-11,12-d2; 石胆酸-11,12-d2

Database IDs

• MDL Number: MFCD00190472
• PubChem SID: 24881073; 162229617
• PubChem CID: 16217353

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• 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

PROPERTIES

Physical Property

• Melting Point: 184-186 °C(lit.)
• Mass Shift: M+2

Safety Information

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

Product Information

• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 378.58 by atom % calculation
• Empirical Formula (Hill Notation): C24D2H38O3

DETAILS

Sigma Aldrich - 589292

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.