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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
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ChemBase ID:
134288
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Molecular Formular:
C24H32NaO8
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Molecular Mass:
471.49585
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Monoisotopic Mass:
471.19948727
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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
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Cite this record
CBID:134288 http://www.chembase.cn/molecule-134288.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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1,3,5(10)-Estratriene-3,17β-diol 17-glucuronide
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3,17β-Dihydroxy-1,3,5(10)-estratriene 17-glucuronide
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β-Estradiol 17-(β-D-glucuronide) sodium salt
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.6274602
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H Acceptors
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8
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H Donor
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5
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LogD (pH = 5.5)
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0.42607334
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LogD (pH = 7.4)
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-1.0388355
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Log P
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2.2949402
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Molar Refractivity
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112.1854 cm3
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Polarizability
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44.87979 Å3
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Polar Surface Area
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136.68 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent