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1715-33-9 molecular structure
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4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanoic acid sodium

ChemBase ID: 133695
Molecular Formular: C25H32NaO8
Molecular Mass: 483.50655
Monoisotopic Mass: 483.19948727
SMILES and InChIs

SMILES:
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC1=CC(=O)C=C[C@]31C)O.[Na]
Canonical SMILES:
OC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C.[Na]
InChI:
InChI=1S/C25H32O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30);/t16-,17-,18-,22+,23-,24-,25-;/m0./s1
InChIKey:
BKKKAAMXMKMGER-CODXZCKSSA-N

Cite this record

CBID:133695 http://www.chembase.cn/molecule-133695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanoic acid sodium
IUPAC Traditional name
solu-delta-cortef sodium
Synonyms
Δ1-Hydrocortisone 21-hemisuccinate
1,4-Pregnadiene-11β,17,21-triol-3,20-dione 21-hemisuccinate
11β,17α,21-Trihydroxy-1,4-pregnadiene-3,20-dione 21-hemisuccinate
Prednisolone 21-hemisuccinate sodium salt
CAS Number
1715-33-9
EC Number
216-995-1
MDL Number
MFCD00070045
PubChem SID
24898507
162227972
PubChem CID
16219856

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P4153 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219856 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6580515  H Acceptors
H Donor LogD (pH = 5.5) -0.30034757 
LogD (pH = 7.4) -1.7829142  Log P 1.5389781 
Molar Refractivity 118.5381 cm3 Polarizability 46.148277 Å3
Polar Surface Area 138.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white powder expand Show data source
RTECS
TU4153500 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
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-H351 expand Show data source
GHS Precautionary statements
P281 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% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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