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1852-44-4 molecular structure
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6-({5,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-13-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid sodium

ChemBase ID: 133211
Molecular Formular: C24H32NaO9
Molecular Mass: 487.49525
Monoisotopic Mass: 487.19440189
SMILES and InChIs

SMILES:
CC12CCC3c4ccc(cc4CCC3C1CC(C2O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O.[Na]
Canonical SMILES:
OC(=O)C1OC(OC2CC3C(C2O)(C)CCC2C3CCc3c2ccc(c3)O)C(C(C1O)O)O.[Na]
InChI:
InChI=1S/C24H32O9.Na/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31;/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31);
InChIKey:
OSYPVDZAIVGZEQ-UHFFFAOYSA-N

Cite this record

CBID:133211 http://www.chembase.cn/molecule-133211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-({5,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-13-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid sodium
IUPAC Traditional name
6-({5,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-13-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid sodium
Synonyms
1,3,5(10)-Estratriene-3,16α,17β-triol 16-glucuronide
3,16α,17β-Trihydroxy-1,3,5(10)-estratriene 16-glucuronide
Estriol 16α-(β-D-glucuronide) sodium salt
CAS Number
1852-44-4
MDL Number
MFCD00070061
PubChem SID
24894610
162227488
PubChem CID
16219323

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E5255 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219323 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4572768  H Acceptors
H Donor LogD (pH = 5.5) -0.81267804 
LogD (pH = 7.4) -2.1681907  Log P 1.2200366 
Molar Refractivity 113.5469 cm3 Polarizability 45.549683 Å3
Polar Surface Area 156.91 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-40 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332-H351 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% (HPLC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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