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338950-81-5 molecular structure
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sodium 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]acetate hydrate

ChemBase ID: 149863
Molecular Formular: C26H44NNaO7
Molecular Mass: 505.61983
Monoisotopic Mass: 505.30154703
SMILES and InChIs

SMILES:
C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]1[C@H]2[C@@H](C[C@H]2[C@@]1(CC[C@H](C2)O)C)O)O)C.O.[Na+]
Canonical SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)[O-])C)C)O)C.O.[Na+]
InChI:
InChI=1S/C26H43NO6.Na.H2O/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);;1H2/q;+1;/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;;/m1../s1
InChIKey:
YWROUPFMHKARON-HJRQWJHVSA-M

Cite this record

CBID:149863 http://www.chembase.cn/molecule-149863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]acetate hydrate
IUPAC Traditional name
sodium glycocholate hydrate
Synonyms
3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid N-(carboxymethyl)amide sodium salt
N-(3α,7α,12α-Trihydroxy-24-oxocholan-24-yl)glycine sodium salt
N-Cholylglycine sodium salt
Glycocholic acid sodium salt hydrate
Sodium glycocholate hydrate
甘氨胆酸 钠盐 水合物
CAS Number
338950-81-5
EC Number
212-730-9
MDL Number
MFCD09037360
Beilstein Number
3854517
PubChem SID
162244025
PubChem CID
23702132

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23702132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.773337  H Acceptors
H Donor LogD (pH = 5.5) -0.35080916 
LogD (pH = 7.4) -1.8972445  Log P 1.3772112 
Molar Refractivity 134.4299 cm3 Polarizability 49.213394 Å3
Polar Surface Area 129.92 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210-215 °C (subl.)(lit.) expand Show data source
Optical Rotation
[α]20/D +28.0±1°, c = 2% in H2O (dry matter) expand Show data source
[α]20/D +30°, c = 1 in H2O expand Show data source
Critical Micelle Concentration
7 mM(20-25°C) expand Show data source
Aggregation Number of Micelle
2 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (calc. based on dry substance, NT) expand Show data source
97% expand Show data source
Description
anionic expand Show data source
Impurities
≤1% cholic acid (TLC) expand Show data source
Cation Traces
Ca: ≤100 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤5000 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Loss on Drying
≤10% loss on drying expand Show data source
Mol. Weight
micellar avg mol wt 1000 expand Show data source
Linear Formula
C26H42NO6Na · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 360449 external link
Packaging
500 mg in glass bottle
Sigma Aldrich - 50545 external link
Other Notes
Enhances permeability of dextran derivatives through nasal mucosa of rabbits1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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