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14760-49-7 molecular structure
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2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoacetaldehyde hydrate

ChemBase ID: 170041
Molecular Formular: C21H30O6
Molecular Mass: 378.4593
Monoisotopic Mass: 378.20423868
SMILES and InChIs

SMILES:
O.C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(=O)C=O)O)C)C
Canonical SMILES:
O=CC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C.O
InChI:
InChI=1S/C21H28O5.H2O/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;/h9,11,14-16,18,24,26H,3-8,10H2,1-2H3;1H2/t14-,15-,16-,18+,19-,20-,21-;/m0./s1
InChIKey:
RHUDCNJUXZQHJL-WDCKKOMHSA-N

Cite this record

CBID:170041 http://www.chembase.cn/molecule-170041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoacetaldehyde hydrate
IUPAC Traditional name
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoacetaldehyde hydrate
Synonyms
(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-al
11β,17-Dihydroxy-3,20-dioxopregn-4-en-21-al Hydrate
11β,17-Dihydroxy-4-pregnene-3,20,21-trione Hydrate
21-Dehydrocortisol
Cortisol-21-aldehyde
Dehydrocortisol
NSC 15472
Hydrocortisone 21-Aldehyde Hydrate
CAS Number
14760-49-7
PubChem SID
164225951
PubChem CID
71748780

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H714580 external link Add to cart
PubChem 71748780 external link
Data Source Data ID Price
TRC
H714580 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.519679  H Acceptors
H Donor LogD (pH = 5.5) 2.182085 
LogD (pH = 7.4) 2.182082  Log P 2.1820853 
Molar Refractivity 96.5541 cm3 Polarizability 37.741665 Å3
Polar Surface Area 91.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
154-156°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H714580 external link
A degradation product of Hydrocortisone (H714615).

REFERENCES

REFERENCES

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  • • Martin, K., et al.: J. Steroid Biochem., 9, 1233 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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