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3664-95-7 molecular structure
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sodium (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-14-[2-(sulfonatooxy)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

ChemBase ID: 176882
Molecular Formular: C21H27NaO8S
Molecular Mass: 462.48905
Monoisotopic Mass: 462.13243311
SMILES and InChIs

SMILES:
C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@H]2[C@H](C[C@]2([C@H]1CC[C@@]2(C(=O)COS(=O)(=O)[O-])O)C)O)C.[Na+]
Canonical SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COS(=O)(=O)[O-])C)C.[Na+]
InChI:
InChI=1S/C21H28O8S.Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H,26,27,28);/q;+1/p-1/t14-,15-,16-,18+,19-,20-,21-;/m0./s1
InChIKey:
LTWZNVWFOGRESW-WDCKKOMHSA-M

Cite this record

CBID:176882 http://www.chembase.cn/molecule-176882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-14-[2-(sulfonatooxy)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one
IUPAC Traditional name
sodium (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-14-[2-(sulfonatooxy)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one
Synonyms
(11β)-11,17-Dihydroxy-21-(sulfooxy)-pregna-1,4-diene-3,20-dione Sodium Salt
11β,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-(Hydrogen Sulfate) Monosodium Salt
Prednisolone 21-Sulfate Sodium Salt
CAS Number
3664-95-7
PubChem SID
164232792
PubChem CID
71751748

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P703755 external link Add to cart
PubChem 71751748 external link
Data Source Data ID Price
TRC
P703755 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751748 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.626268  H Acceptors
H Donor LogD (pH = 5.5) -1.0484154 
LogD (pH = 7.4) -1.0484257  Log P -0.23752208 
Molar Refractivity 107.3634 cm3 Polarizability 42.746952 Å3
Polar Surface Area 141.03 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 - P703755 external link
Prednisolone 21-Sulfate is a metabolite of Prednisolone (P703740).

REFERENCES

REFERENCES

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  • • Hutzler, J., ET AL.: Drug Metab. Dispos., 30, 355 (2002)
  • • Sugiyama, D., et al.: J. Biol. Chem., 278, 43489 (2002)
  • • Hagenbuch, B., et al.: Xenobiotica, 38, 778 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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