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145-41-5 molecular structure
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sodium (4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

ChemBase ID: 102745
Molecular Formular: C24H33NaO5
Molecular Mass: 424.50559
Monoisotopic Mass: 424.22256844
SMILES and InChIs

SMILES:
[Na+].[O-]C(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C(=O)C[C@@H]2CC(=O)CC[C@]12C
Canonical SMILES:
[O-]C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C(=O)C[C@H]2[C@]1(C)CCC(=O)C2)C.[Na+]
InChI:
InChI=1S/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1
InChIKey:
FKJIJBSJQSMPTI-CAOXKPNISA-M

Cite this record

CBID:102745 http://www.chembase.cn/molecule-102745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
sodium (4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoate
IUPAC Traditional name
sodium (4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
sodium (4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoate
Synonyms
Sodium dehydrocholate
DEHYDROCHLORIC ACID, NA SALT
Sodium Dehydrocholate
Biliron
Carachol
3,7,12-Trioxo-5β-cholanic acid sodium salt
DEHYDROCHOLIC ACID SODIUM SALT
3,7,12-Trioxo-5β-cholanic acid sodium salt
Dehydrocholic acid sodium salt
3,7,12-三氧-5β-胆烷酸 钠盐
去氢胆酸 钠盐
去氢胆酸钠
CAS Number
145-41-5
EC Number
205-652-1
MDL Number
MFCD00066411
Beilstein Number
4119624
PubChem SID
162090202
PubChem CID
23675007

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23675007 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3482914  H Acceptors
H Donor LogD (pH = 5.5) 2.4595513 
LogD (pH = 7.4) 0.71172273  Log P 3.6390371 
Molar Refractivity 118.8508 cm3 Polarizability 42.661377 Å3
Polar Surface Area 91.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D +27.5±1°, c = 1% in H2O (dry matter) expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate, Store Under Nitrogen expand Show data source
RTECS
FZ2500000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
~95% expand Show data source
≥98.0% (calc. based on dry substance, NT) expand Show data source
95-97% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Description
anionic 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: ≤100 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
≤7% loss on drying, 110 °C expand Show data source
Empirical Formula (Hill Notation)
C24H33NaO5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02102905 external link
Sodium Salt
Crystalline
Purity 95-97%
MP Biomedicals - 05211139 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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