(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl](1-13C)pentanoic acid

• ChemBase ID: 136172
• Molecular Formular: C24H40O4
• Molecular Mass: 393.56465484
• Monoisotopic Mass: 393.2960146
• SMILES: C[C@H](CC[13C](=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@H](C2)O)C)O)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](CC[13C](=O)O)C)C)C
• InChI: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/i22+1
• InChIKey: KXGVEGMKQFWNSR-JJUQXLBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl](1-^1^3C)pentanoic acid
• IUPAC Traditional name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl](1-^1^3C)pentanoic acid
• Synonyms: 3a,12a-Dihydroxy-5β-cholanic acid-24-13C; 7-Deoxycholic acid-24-13C; Desoxycholic acid-24-13C; Deoxycholic acid-24-13C; 3a,12a-二羟-5β-胆烷酸-24-13C; 7-脱氧胆酸-24-13C; 去氧胆酸-24-13C; 脱氧胆酸-24-13C

Database IDs

• CAS Number: 52886-37-0
• MDL Number: MFCD00190301
• PubChem SID: 162230443
• PubChem CID: 66995729

CALCULATED PROPERTIES

• Acid pKa: 4.6516566
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.886228
• LogD (pH = 7.4): 1.1086608
• Log P: 3.7912593
• Molar Refractivity: 109.1968 cm^3
• Polarizability: 43.768806 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-174 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 393.56 by atom % calculation
• Empirical Formula (Hill Notation): 13CC23H40O4

DETAILS

Sigma Aldrich - 685119

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.