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4145-59-9 molecular structure
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sodium (2S,3S,4S,5R,6R)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

ChemBase ID: 178185
Molecular Formular: C25H35NaO8
Molecular Mass: 486.53037
Monoisotopic Mass: 486.22296236
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)[O-])O)O)O)C)C.[Na+]
Canonical SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O)C)C.[Na+]
InChI:
InChI=1S/C25H36O8.Na/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31;/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31);/q;+1/p-1/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-;/m0./s1
InChIKey:
JUXKYFINRYJTDA-XHPOIRKISA-M

Cite this record

CBID:178185 http://www.chembase.cn/molecule-178185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2S,3S,4S,5R,6R)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
IUPAC Traditional name
sodium (2S,3S,4S,5R,6R)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
Synonyms
(17β)-3-Oxoandrost-4-en-17-yl β-D-Glucopyranosiduronic Acid Monosodium
Testosterone 17-Glucosiduronate Monosodium
Testosterone 17-Glucuronide Monosodium
Testosterone Glucuronoside Monosodium
Testosterone β-D-Glucuronide Monosodium Salt
CAS Number
4145-59-9
PubChem SID
164234095
PubChem CID
71752376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T155040 external link Add to cart
PubChem 71752376 external link
Data Source Data ID Price
TRC
T155040 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6274605  H Acceptors
H Donor LogD (pH = 5.5) 0.046001736 
LogD (pH = 7.4) -1.4184029  Log P 1.9148622 
Molar Refractivity 127.5476 cm3 Polarizability 46.71854 Å3
Polar Surface Area 136.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
287-290°C (dec.) expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T155040 external link
Metabolite of Testosterone (T155000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Shibata, N., et al.: Biochem. J., 368, 783 (2002)
  • • Sonneveld, E., et al.: Toxicol. Sci., 83, 136 (2002)
  • • Schulze, J., et al.: J. Clin. Endocrinol. Metab., 93, 2500 (2002)
  • • Sten, T., et al.: Drug Metab. Disposition, 37, 417 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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