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61252-35-5 molecular structure
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(1S,2R,5R,7R,8S,10R,11S,12S,14S,15S)-14-[(tert-butyldimethylsilyl)oxy]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-12-ol

ChemBase ID: 163394
Molecular Formular: C26H46O3Si
Molecular Mass: 434.72714
Monoisotopic Mass: 434.32162186
SMILES and InChIs

SMILES:
C1[C@@H]2C[C@@]32[C@](C1)([C@@H]1[C@@H](C[C@@H]3OC)[C@H]2[C@](CC1)([C@H](C[C@@H]2O)O[Si](C(C)(C)C)(C)C)C)C
Canonical SMILES:
CO[C@H]1C[C@H]2[C@@H]3[C@@H](O)C[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@@]31C[C@H]3CC2)C)O[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C26H46O3Si/c1-23(2,3)30(7,8)29-20-14-19(27)22-17-13-21(28-6)26-15-16(26)9-12-25(26,5)18(17)10-11-24(20,22)4/h16-22,27H,9-15H2,1-8H3/t16-,17-,18+,19+,20+,21+,22-,24-,25-,26+/m1/s1
InChIKey:
CWPPKHIKAOYONS-JPKZKBHISA-N

Cite this record

CBID:163394 http://www.chembase.cn/molecule-163394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5R,7R,8S,10R,11S,12S,14S,15S)-14-[(tert-butyldimethylsilyl)oxy]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-12-ol
IUPAC Traditional name
(1S,2R,5R,7R,8S,10R,11S,12S,14S,15S)-14-[(tert-butyldimethylsilyl)oxy]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-12-ol
Synonyms
(3β,5α,6β,15α,17β)-17-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-6-methoxy-3,5-cycloandrostan-15-ol
(3β,5α,6β,15α,17β)-17-tert-Butyldimethylsilyloxy-6-methoxy-3,5-cycloandrostan-15-ol
CAS Number
61252-35-5
PubChem SID
162257529
PubChem CID
71314422

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B691635 external link Add to cart
PubChem 71314422 external link
Data Source Data ID Price
TRC
B691635 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314422 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.836569  H Acceptors
H Donor LogD (pH = 5.5) 4.8381 
LogD (pH = 7.4) 4.8381  Log P 4.8381 
Molar Refractivity 118.6449 cm3 Polarizability 49.90683 Å3
Polar Surface Area 38.69 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
Dichloromethane expand Show data source
Ether 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 - B691635 external link
Intermediate in the preparation of Testosterone metabolties.

REFERENCES

REFERENCES

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  • • Hosoda, H., et al.: Chem. Pharm. Bull., 25, 2650 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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