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131749-24-1 molecular structure
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(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}oxane-2-carboxylic acid

ChemBase ID: 174956
Molecular Formular: C24H34O8
Molecular Mass: 450.52196
Monoisotopic Mass: 450.22536805
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@H](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
Canonical SMILES:
O=C1CC[C@H]2C(=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
InChI:
InChI=1S/C24H34O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h10,13-21,23,26-28H,2-9H2,1H3,(H,29,30)/t13-,14+,15+,16-,17-,18-,19-,20+,21-,23+,24-/m0/s1
InChIKey:
ISBYSZZUCBXGIH-BWMLPLRISA-N

Cite this record

CBID:174956 http://www.chembase.cn/molecule-174956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}oxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}oxane-2-carboxylic acid
Synonyms
(17β)-3-Oxoestr-4-en-17-yl β-D-Glucopyranosiduronic Acid
Nandrolone β-D-Glucuronide
CAS Number
131749-24-1
PubChem SID
164230866
PubChem CID
20598907

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N315030 external link Add to cart
PubChem 20598907 external link
Data Source Data ID Price
TRC
N315030 external link Add to cart Please log in.
Data Source Data ID
PubChem 20598907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6274605  H Acceptors
H Donor LogD (pH = 5.5) -0.2540454 
LogD (pH = 7.4) -1.7184501  Log P 1.6148151 
Molar Refractivity 112.2354 cm3 Polarizability 45.004173 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 - N315030 external link
Metabolite of Nandrolone (N315000)

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hoogenboom, L., et al.: Drug Metab. Disposition, 18, 999 (1990)
  • • Hintikka, L., et al.: Steroids, 73, 257 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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