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61252-32-2 molecular structure
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(1S,2R,5S,10R,14S,15S)-14-[(tert-butyldimethylsilyl)oxy]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,11-dien-5-ol

ChemBase ID: 163384
Molecular Formular: C25H42O2Si
Molecular Mass: 402.68528
Monoisotopic Mass: 402.29540712
SMILES and InChIs

SMILES:
C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1(C3=CC[C@@H]1O[Si](C(C)(C)C)(C)C)C)O
Canonical SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3=CC[C@@H]2O[Si](C(C)(C)C)(C)C)C)C1)C
InChI:
InChI=1S/C25H42O2Si/c1-23(2,3)28(6,7)27-22-11-10-20-19-9-8-17-16-18(26)12-14-24(17,4)21(19)13-15-25(20,22)5/h8,10,18-19,21-22,26H,9,11-16H2,1-7H3/t18-,19-,21-,22-,24-,25-/m0/s1
InChIKey:
CBKCVNIAWQFPNS-QJAPXLAMSA-N

Cite this record

CBID:163384 http://www.chembase.cn/molecule-163384.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,10R,14S,15S)-14-[(tert-butyldimethylsilyl)oxy]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,11-dien-5-ol
IUPAC Traditional name
(1S,2R,5S,10R,14S,15S)-14-[(tert-butyldimethylsilyl)oxy]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,11-dien-5-ol
Synonyms
17-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-5,14-androstadiene-3β,17β-diol
17-O-tert-Butyldimethylsilyl 5,14-Androstadiene-3β,17β-diol
CAS Number
61252-32-2
PubChem SID
162257519
PubChem CID
71314418

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B691590 external link Add to cart
PubChem 71314418 external link
Data Source Data ID Price
TRC
B691590 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314418 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.204288  H Acceptors
H Donor LogD (pH = 5.5) 5.1142 
LogD (pH = 7.4) 5.1142  Log P 5.1142 
Molar Refractivity 116.1793 cm3 Polarizability 47.634747 Å3
Polar Surface Area 29.46 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
Ethyl Acetate expand Show data source
Apperance
White 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 - B691590 external link
Intermediate in the preparation of Testosterone metabolties.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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