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827019-65-8 molecular structure
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(2S,3S,4S,5R,6R)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 162692
Molecular Formular: C25H34O8
Molecular Mass: 462.53266
Monoisotopic Mass: 462.22536805
SMILES and InChIs

SMILES:
C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)C)C
Canonical SMILES:
O=C1C=C[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
InChI:
InChI=1S/C25H34O8/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/h7,9,11,14-21,23,27-29H,3-6,8,10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
InChIKey:
WTOYIEKXMIILRQ-HMAFJQTKSA-N

Cite this record

CBID:162692 http://www.chembase.cn/molecule-162692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6R)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6R)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
(17β)-3-Oxoandrosta-1,4-dien-17-yl β-D-Glucopyranosiduronic Acid
17β-Boldenone Glucuronide
Boldenone 17-O-β-D-Glucuronide
CAS Number
827019-65-8
PubChem SID
162256827
PubChem CID
71314191

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B675115 external link Add to cart
PubChem 71314191 external link
Data Source Data ID Price
TRC
B675115 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314191 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6274605  H Acceptors
H Donor LogD (pH = 5.5) 0.043825224 
LogD (pH = 7.4) -1.4205794  Log P 1.9126856 
Molar Refractivity 117.8038 cm3 Polarizability 46.58391 Å3
Polar Surface Area 133.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B675115 external link
Boldenone 17-O-β-D-Glucuronide is a glucuronide conjugate and a phase II metabolite of the anabolic steroid Boldenone (B675100). Boldenone 17-O-β-D-Glucuronide is one of the metabolites that is profiled in the screening strategy for natural steroid abuse

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fidani, M. et al.: Rap. Comm. Mass Spec., 23, 65 (2009)
  • • Anizan, S. et al.: Anal. Chim. Acta, 700, 105 (2009)
  • • Pu, F. et al.: J. Chrom B Anal. Technol. Biomed. Life Sci., 813, 241 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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