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361-09-1 molecular structure
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sodium (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

ChemBase ID: 102743
Molecular Formular: C24H39NaO5
Molecular Mass: 430.55323
Monoisotopic Mass: 430.26951863
SMILES and InChIs

SMILES:
[Na+].[O-]C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@@H]([C@@]4([C@@H](C[C@H](O)CC4)C[C@H]3O)C)C[C@H](O)[C@]12C
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)[O-])C)C)O)C.[Na+]
InChI:
InChI=1S/C24H40O5.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;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1
InChIKey:
NRHMKIHPTBHXPF-TUJRSCDTSA-M

Cite this record

CBID:102743 http://www.chembase.cn/molecule-102743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate
sodium (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoate
sodium (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]pentanoate
IUPAC Traditional name
potassium cholate
sodium cholate
Synonyms
SODIUM CHOLATE
Cholalic acid sodium salt
3α,7α, 12α-Trihydroxycholan-24-oic acid sodium salt
Sodium cholate
CHOLIC ACID SODIUM SALT
Cholalic acid
3α,7α, 12α-Trihydroxycholan-24-oic acid
sodium (R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CAS Number
361-09-1
EC Number
206-643-5
PubChem SID
162089990
PubChem CID
23668194

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4750123  H Acceptors
H Donor LogD (pH = 5.5) 1.4196734 
LogD (pH = 7.4) -0.346591  Log P 2.4824944 
Molar Refractivity 121.6264 cm3 Polarizability 44.292286 Å3
Polar Surface Area 100.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
FZ9600000 expand Show data source
MSDS Link
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Salt Data
Na+ expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05212225 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02194637 external link
Sodium Salt
Cell Culture Reagent
Biochemical solubilizing agent.
MP Biomedicals - 02102897 external link
Sodium Salt
Biochemical solubilizing agent.
White to off-white powder.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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