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149107-84-6 molecular structure
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(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(triethylsilyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate

ChemBase ID: 162425
Molecular Formular: C41H64O10Si2
Molecular Mass: 773.11186
Monoisotopic Mass: 772.40380131
SMILES and InChIs

SMILES:
C1(=C2C([C@@](C[C@@H]1O)([C@H]([C@H]1[C@](C(=O)[C@@H]2O[Si](CC)(CC)CC)([C@H](C[C@@H]2[C@]1(CO2)OC(=O)C)O[Si](CC)(CC)CC)C)OC(=O)c1ccccc1)O)(C)C)C
Canonical SMILES:
CC[Si](O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)C(=O)[C@H](O[Si](CC)(CC)CC)C1=C(C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)O)OC(=O)C)(CC)CC
InChI:
InChI=1S/C41H64O10Si2/c1-12-52(13-2,14-3)50-30-23-31-40(25-47-31,49-27(8)42)34-36(48-37(45)28-21-19-18-20-22-28)41(46)24-29(43)26(7)32(38(41,9)10)33(35(44)39(30,34)11)51-53(15-4,16-5)17-6/h18-22,29-31,33-34,36,43,46H,12-17,23-25H2,1-11H3/t29-,30-,31+,33+,34-,36-,39+,40-,41+/m0/s1
InChIKey:
ZTAIYJPKYUNPKQ-RHJDUELYSA-N

Cite this record

CBID:162425 http://www.chembase.cn/molecule-162425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(triethylsilyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
IUPAC Traditional name
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(triethylsilyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
Synonyms
(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4a,8,13,13-tetramethyl-4,6-bis[(triethylsilyl)oxy]-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one
7,10-Bis[O-(triethylsilyl)]-10-deacetyl Baccatin III
CAS Number
149107-84-6
PubChem SID
162256560
PubChem CID
11735369

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B585455 external link Add to cart
PubChem 11735369 external link
Data Source Data ID Price
TRC
B585455 external link Add to cart Please log in.
Data Source Data ID
PubChem 11735369 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.23568  H Acceptors
H Donor LogD (pH = 5.5) 6.6014 
LogD (pH = 7.4) 6.6013994  Log P 6.6014 
Molar Refractivity 196.7737 cm3 Polarizability 82.430336 Å3
Polar Surface Area 137.82 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform 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 - B585455 external link
Intermediate for the preparation of Docetaxel.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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