(4R)-4-[(2R,5R,7R,8S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

• ChemBase ID: 295617
• Molecular Formular: C24H40O4
• Molecular Mass: 392.572
• Monoisotopic Mass: 392.29265976
• SMILES: C[C@H](CCC(=O)O)[C@H]1CCC2[C@@]1(CCC1C2C[C@@H]([C@H]2[C@@]1(CC[C@H](C2)O)C)O)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)CC1C2CC[C@]2(C1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
• InChI: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16?,17-,18?,19?,20+,21+,23-,24-/m1/s1
• InChIKey: DGABKXLVXPYZII-PIJIUZIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(2R,5R,7R,8S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• IUPAC Traditional name: (4R)-4-[(2R,5R,7R,8S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• Synonyms: 3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acid; Hyodeoxycholic acid; 二羟基胆烷酸

Database IDs

• CAS Number: 83-49-8
• EC Number: 201-483-2
• MDL Number: MFCD00003681
• Merck Index: 144857
• PubChem SID: 180681148
• PubChem CID: 3038175

CALCULATED PROPERTIES

• Acid pKa: 4.791043
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9274719
• LogD (pH = 7.4): 1.1525321
• Log P: 3.7133055
• Molar Refractivity: 109.2738 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: 197-199°C
• Optical Rotation: +8 (c=2 in ethanol)

Safety Information

• RTECS: FZ2050000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%