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15270-30-1 molecular structure
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(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid

ChemBase ID: 168230
Molecular Formular: C24H32O8
Molecular Mass: 448.50608
Monoisotopic Mass: 448.20971798
SMILES and InChIs

SMILES:
O(c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O
Canonical SMILES:
O[C@@H]1[C@H](O)[C@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@H]3O)C)O[C@H]([C@H]1O)C(=O)O
InChI:
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKey:
MUOHJTRCBBDUOW-QXYWQCSFSA-N

Cite this record

CBID:168230 http://www.chembase.cn/molecule-168230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid
IUPAC Traditional name
estradiol-3-glucuronide
Synonyms
(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl β-D-Glucopyranosiduronic Acid
3-(β-D-Glucopyranuronosyloxy) Estra-1,3,5(10)-trien-17β-ol
Estradiol 3-Glucuronide
17β-Estradiol 3-β-D-Glucuronide
CAS Number
15270-30-1
PubChem SID
162262362
PubChem CID
440713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E888010 external link Add to cart
PubChem 440713 external link
Data Source Data ID Price
TRC
E888010 external link Add to cart Please log in.
Data Source Data ID
PubChem 440713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3003535  H Acceptors
H Donor LogD (pH = 5.5) -0.384839 
LogD (pH = 7.4) -1.6283308  Log P 1.7977078 
Molar Refractivity 111.9165 cm3 Polarizability 44.877213 Å3
Polar Surface Area 136.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
270-275°C expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere 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 - E888010 external link
A metabolite of Estradiol (E888000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Agasan, A., et al.: J. Immunol. Methods., 177, 251 (1994)
  • • Stone, R., et al.: Science, 265, 308 (1994)
  • • Tacey, R., et al.: J. Pharm. Biomed. Anal., 2, 1303 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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