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15087-02-2 molecular structure
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3,4,5-trihydroxy-6-({5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl}oxy)oxane-2-carboxylic acid sodium

ChemBase ID: 134288
Molecular Formular: C24H32NaO8
Molecular Mass: 471.49585
Monoisotopic Mass: 471.19948727
SMILES and InChIs

SMILES:
CC12CCC3c4ccc(cc4CCC3C1CCC2OC1C(C(C(C(O1)C(=O)O)O)O)O)O.[Na]
Canonical SMILES:
OC(=O)C1OC(OC2CCC3C2(C)CCC2C3CCc3c2ccc(c3)O)C(C(C1O)O)O.[Na]
InChI:
InChI=1S/C24H32O8.Na/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;/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30);
InChIKey:
YVEYPUJVNXGVJO-UHFFFAOYSA-N

Cite this record

CBID:134288 http://www.chembase.cn/molecule-134288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4,5-trihydroxy-6-({5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl}oxy)oxane-2-carboxylic acid sodium
IUPAC Traditional name
3,4,5-trihydroxy-6-({5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl}oxy)oxane-2-carboxylic acid sodium
Synonyms
1,3,5(10)-Estratriene-3,17β-diol 17-glucuronide
3,17β-Dihydroxy-1,3,5(10)-estratriene 17-glucuronide
β-Estradiol 17-(β-D-glucuronide) sodium salt
CAS Number
15087-02-2
MDL Number
MFCD00056557
PubChem SID
24894388
162228565
PubChem CID
16219299

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E1127 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219299 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6274602  H Acceptors
H Donor LogD (pH = 5.5) 0.42607334 
LogD (pH = 7.4) -1.0388355  Log P 2.2949402 
Molar Refractivity 112.1854 cm3 Polarizability 44.87979 Å3
Polar Surface Area 136.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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