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

• ChemBase ID: 297183
• Molecular Formular: C24H39NaO4
• Molecular Mass: 414.55383
• Monoisotopic Mass: 414.27460401
• SMILES: C[C@H](CCC(=O)[O-])[C@H]1CCC2[C@@]1(CCC1C2C[C@@H](C2[C@@]1(CC[C@H](C2)O)C)O)C.[Na+]
• Canonical SMILES: O[C@@H]1CC[C@]2(C(C1)[C@@H](O)CC1C2CC[C@]2(C1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C.[Na+]
• InChI: InChI=1S/C24H40O4.Na/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);/q;+1/p-1/t14-,15-,16?,17-,18?,19?,20?,21+,23-,24-;/m1./s1
• InChIKey: DUYSCILLIVEITB-FOMCKDFCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4R)-4-[(2R,5R,8S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• IUPAC Traditional name: sodium (4R)-4-[(2R,5R,8S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• Synonyms: Hyodeoxycholic acid sodium salt; Sodium hyodeoxycholate; 辅霉Q10

Database IDs

• CAS Number: 10421-49-5
• MDL Number: MFCD00079342
• PubChem SID: 180682714
• PubChem CID: 23719697

CALCULATED PROPERTIES

• Acid pKa: 4.791043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9274719
• LogD (pH = 7.4): 1.1525321
• Log P: 3.7133055
• Molar Refractivity: 120.1109 cm^3
• Polarizability: 43.658184 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: 98%