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57524-89-7 molecular structure
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(1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl pentanoate

ChemBase ID: 130743
Molecular Formular: C26H38O6
Molecular Mass: 446.57632
Monoisotopic Mass: 446.26683894
SMILES and InChIs

SMILES:
CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O)C)C(=O)CO
Canonical SMILES:
CCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CO
InChI:
InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1
InChIKey:
FZCHYNWYXKICIO-FZNHGJLXSA-N

Cite this record

CBID:130743 http://www.chembase.cn/molecule-130743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl pentanoate
IUPAC Traditional name
hydrocortisone 17-valerate
Synonyms
11β,17,21-Trihydroxypregn-4-ene-3,20-dione 17-valerate
Cortisol 17-valerate
Hydrocortisone 17-valerate
氢化可的松 17-戊酸酯
CAS Number
57524-89-7
EC Number
260-786-8
MDL Number
MFCD00083365
PubChem SID
24895689
162225021
PubChem CID
5282494

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H5395 external link Add to cart Please log in.
Data Source Data ID
PubChem 5282494 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.74823  H Acceptors
H Donor LogD (pH = 5.5) 3.305965 
LogD (pH = 7.4) 3.3059647  Log P 3.305965 
Molar Refractivity 120.3804 cm3 Polarizability 47.6359 Å3
Polar Surface Area 100.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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
40 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
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
Grade
analytical standard, for drug analysis expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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