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162254718 molecular structure
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(2S,3S,4S,5R,6S)-6-{[(1S,2S,5R,7S,10R,11S,15S)-2,15-dimethyl-14-oxo(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 160583
Molecular Formular: C25H38O8
Molecular Mass: 466.56442
Monoisotopic Mass: 466.25666818
SMILES and InChIs

SMILES:
C1[C@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)CC2)C)C)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)C)[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1
InChIKey:
VFUIRAVTUVCQTF-BSOWLZGZSA-N

Cite this record

CBID:160583 http://www.chembase.cn/molecule-160583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-6-{[(1S,2S,5R,7S,10R,11S,15S)-2,15-dimethyl-14-oxo(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-6-{[(1S,2S,5R,7S,10R,11S,15S)-2,15-dimethyl-14-oxo(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
(3α,5α)-17-Oxoandrostan-3-yl-d5 β-D-glucopyranosiduronic Acid
Androsterone-d5 3-Glucuronide
17-Oxo-5α-androstan-3α-yl-d5 β-D-Glucopyranosiduronic Acid
3α-Hydroxy-5α-androstan-17-one-d5 Glucuronide
5α-Androstan-3α-ol-17-one-d5 Glucuronide
Androsterone-d5 Glucosiduronate
Androsterone-d5 Glucuronoside
Androsterone-d5 Monoglucosiduronate
NSC 113101-d5
Androsterone-d5 β-D-Glucuronide
PubChem SID
162254718
PubChem CID
11488260

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A637607 external link Add to cart
PubChem 11488260 external link
Data Source Data ID Price
TRC
A637607 external link Add to cart Please log in.
Data Source Data ID
PubChem 11488260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4672441  H Acceptors
H Donor LogD (pH = 5.5) 0.2935807 
LogD (pH = 7.4) -1.0681946  Log P 2.3167233 
Molar Refractivity 116.0896 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 - A637607 external link
A labelled isotope of Androsterone glucuronide (ADT-G), which is one of the major circulating C19-steroid metabolites in humans. Exaggerated Androsterone (A637535) metabolism is observed in hyper-androgenic as well as in some normo-androgenic women with a

REFERENCES

REFERENCES

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  • • Thompson, D.L. et al.: Clin. Endocrinol., 32, 283 (1990)
  • • Stener-Victorin, E. et al.: J. Clin. Endocrinol. Metab., 95, 810 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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