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42037-24-1 molecular structure
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(2S,3S,4S,5R,6R)-6-{[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 160643
Molecular Formular: C25H38O8
Molecular Mass: 466.56442
Monoisotopic Mass: 466.25666818
SMILES and InChIs

SMILES:
C1C(=O)C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)C)C
Canonical SMILES:
O=C1CC[C@]2([C@H](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/C25H38O8/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/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
InChIKey:
CLQMBSSRTBUNDV-CPKOJWPQSA-N

Cite this record

CBID:160643 http://www.chembase.cn/molecule-160643.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,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6R)-6-{[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
(5α,17β)-3-Oxoandrostan-17-yl β-D-Glucopyranosiduronic Acid
DHT Glucuronide
3-Oxo-5α-androstan-17β-yl Glucosiduronic Acid
17β-Hydroxy-5α-androstan-3-one Glucuronide
5α-Dihydrotestosterone Glucuronide
Dihydrotestosterone 17-Glucuronide
Dihydrotestosterone 17β-O-Glucuronide
Dihydrotestosterone Glucuronide
Androstanolone 17-O-β-D-Glucuronide
CAS Number
42037-24-1
PubChem SID
162254778
PubChem CID
44263365

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A637655 external link Add to cart
PubChem 44263365 external link
Data Source Data ID Price
TRC
A637655 external link Add to cart Please log in.
Data Source Data ID
PubChem 44263365 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6274605  H Acceptors
H Donor LogD (pH = 5.5) 0.09183607 
LogD (pH = 7.4) -1.3725686  Log P 1.9606966 
Molar Refractivity 115.8838 cm3 Polarizability 47.0811 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 - A637655 external link
Androstanolone 17-O-β-D-Glucuronide is the glucuronide conjugate of Androstanolone (A637540) and a major converion product of Testosterone (T155000). Studies show that Androstanolone 17-O-β-D-Glucuronide was significant lower in patients with benign prost

REFERENCES

REFERENCES

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  • • Moghissi, E. et al.: J. Clin. Endocrinol. Metab., 59, 417 (1984)
  • • Choi, M.H. et al.: Clin. Chem., 49, 322 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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