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252030-90-3 molecular structure
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2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyl(4,4,6,6-2H4)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

ChemBase ID: 178088
Molecular Formular: C26H45NO7S
Molecular Mass: 515.703
Monoisotopic Mass: 515.29167379
SMILES and InChIs

SMILES:
C1[C@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H]([C@@H](C2)O)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)C)O
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)NCCS(=O)(=O)O)C)C)O)C
InChI:
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChIKey:
WBWWGRHZICKQGZ-HZAMXZRMSA-N

Cite this record

CBID:178088 http://www.chembase.cn/molecule-178088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyl(4,4,6,6-2H4)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
IUPAC Traditional name
2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyl(4,4,6,6-2H4)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethanesulfonic acid
Synonyms
d4-TC
2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl-2,2,4,4-d4]amino]ethanesulfonic Acid
Taurocholic Acid-d4DISCONTINUED. See T008852
CAS Number
252030-90-3
PubChem SID
164233998
PubChem CID
71752331

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T008850 external link Add to cart
PubChem 71752331 external link
Data Source Data ID Price
TRC
T008850 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752331 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.0602118  H Acceptors
H Donor LogD (pH = 5.5) -1.4568411 
LogD (pH = 7.4) -1.4568797  Log P -0.533411 
Molar Refractivity 132.1945 cm3 Polarizability 53.46433 Å3
Polar Surface Area 144.16 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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
177-180°C expand Show data source
Storage Condition
-20°C Freezer 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 - T008850 external link
Choleretic; Also used as a method for the quantitation of conjugated bile acids in dried blood spots using electrospray ionization-mass spectrometry.

REFERENCES

REFERENCES

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  • • Mills, K.A., et al.: Pedatric Research, 43, 3 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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