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302-95-4 molecular structure
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sodium (4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

ChemBase ID: 177809
Molecular Formular: C24H39NaO4
Molecular Mass: 414.55383
Monoisotopic Mass: 414.27460401
SMILES and InChIs

SMILES:
C1[C@H](C[C@@H]2[C@](C1)(C1C(CC2)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CCC(=O)[O-])C)C)C)O.[Na+]
Canonical SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)CCC1C2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C.[Na+]
InChI:
InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/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:
FHHPUSMSKHSNKW-QVFPHPSBSA-M

Cite this record

CBID:177809 http://www.chembase.cn/molecule-177809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
IUPAC Traditional name
sodium (4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
Synonyms
3α,12.α-Dihydroxy-5β-cholan-24-oic Acid Monosodium Salt
Desoxycholate Sodium
Desoxycholic Acid Sodium Salt
NSC 681065
Sodium 3α,12α-Dihydroxy-5β-cholanate
Sodium 7-Deoxycholate
Sodium Deoxycholate
Sodium Desoxycholate
Sodium Deoxycholate
CAS Number
302-95-4
PubChem SID
164233719
PubChem CID
71752216

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC S624090 external link Add to cart
PubChem 71752216 external link
Data Source Data ID Price
TRC
S624090 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752216 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 43.658184 Å3 Polar Surface Area 80.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 4.6516566  H Acceptors
H Donor LogD (pH = 5.5) 2.886228 
LogD (pH = 7.4) 1.1086608  Log P 3.7912593 
Molar Refractivity 120.0339 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
276-280°C (dec.) expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S624090 external link
It is used as a component in cell lysis buffers.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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