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83274-72-0 molecular structure
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2-[(1S,2S,5R,7R,10S,11S,14R,15S)-5-[(tert-butyldimethylsilyl)oxy]-14-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate

ChemBase ID: 163330
Molecular Formular: C29H48O6Si
Molecular Mass: 520.77332
Monoisotopic Mass: 520.32201579
SMILES and InChIs

SMILES:
C1[C@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1=O)([C@](CC2)(C(=O)COC(=O)C)O)C)C)O[Si](C(C)(C)C)(C)C
Canonical SMILES:
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C29H48O6Si/c1-18(30)34-17-24(32)29(33)14-12-22-21-10-9-19-15-20(35-36(7,8)26(2,3)4)11-13-27(19,5)25(21)23(31)16-28(22,29)6/h19-22,25,33H,9-17H2,1-8H3/t19-,20-,21+,22+,25-,27+,28+,29+/m1/s1
InChIKey:
RYHLWMVBBKIGMO-MOBRRXELSA-N

Cite this record

CBID:163330 http://www.chembase.cn/molecule-163330.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2S,5R,7R,10S,11S,14R,15S)-5-[(tert-butyldimethylsilyl)oxy]-14-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate
IUPAC Traditional name
2-[(1S,2S,5R,7R,10S,11S,14R,15S)-5-[(tert-butyldimethylsilyl)oxy]-14-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate
Synonyms
(3α,5β)-21-(Acetyloxy)-3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-17-hydroxy-pregnane-11,20-dione
3α-O-tert-Butyldimethylsilyl 21-Acetyloxy Tetrahydro Cortisone
CAS Number
83274-72-0
PubChem SID
162257465
PubChem CID
71314393

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B691190 external link Add to cart
PubChem 71314393 external link
Data Source Data ID Price
TRC
B691190 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314393 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.60116  H Acceptors
H Donor LogD (pH = 5.5) 5.0179 
LogD (pH = 7.4) 5.017897  Log P 5.0179 
Molar Refractivity 135.6758 cm3 Polarizability 56.401554 Å3
Polar Surface Area 89.9 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Dimethyl Sulfoxide expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid 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 - B691190 external link
Cortisone (C696500) metabolite.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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