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67012-81-1 molecular structure
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2-oxo-2-[(1S,2R,8S,10S,11S,14R,15S,17S)-8,14,17-trihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]ethyl acetate

ChemBase ID: 159305
Molecular Formular: C23H32O7
Molecular Mass: 420.49598
Monoisotopic Mass: 420.21480336
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](C[C@@H]2O)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(=O)COC(=O)C)O)C)C
Canonical SMILES:
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)O
InChI:
InChI=1S/C23H32O7/c1-12(24)30-11-19(28)23(29)7-5-15-14-9-17(26)16-8-13(25)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,26-27,29H,4-7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1
InChIKey:
UXZCDTDGPVVXFM-APRQOCPKSA-N

Cite this record

CBID:159305 http://www.chembase.cn/molecule-159305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2-[(1S,2R,8S,10S,11S,14R,15S,17S)-8,14,17-trihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]ethyl acetate
IUPAC Traditional name
2-oxo-2-[(1S,2R,8S,10S,11S,14R,15S,17S)-8,14,17-trihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]ethyl acetate
Synonyms
6α,17-Dihydroxy-corticosterone 21-Acetate
(6α,11β)-21-(Acetyloxy)-6,11,17-trihydroxy-pregn-4-ene-3,20-dione
6α,11β,17,21-Tetrahydroxy-pregn-4-ene-3,20-dione 21-Acetate
21-O-Acetyl 6α-Hydroxy Cortisol
CAS Number
67012-81-1
PubChem SID
162253440
PubChem CID
12070307

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A178875 external link Add to cart
PubChem 12070307 external link
Data Source Data ID Price
TRC
A178875 external link Add to cart Please log in.
Data Source Data ID
PubChem 12070307 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.605216  H Acceptors
H Donor LogD (pH = 5.5) 0.48548076 
LogD (pH = 7.4) 0.48547807  Log P 0.4854808 
Molar Refractivity 108.067 cm3 Polarizability 42.78747 Å3
Polar Surface Area 121.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Light Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A178875 external link
Protected Cortisol metabolite.

REFERENCES

REFERENCES

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  • • Derks, H., et al.: Steroids, 31, 9 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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