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123172-94-1 molecular structure
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(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38R,39R,41R,42S,43R,45R,46R,47R,48R,49R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(acetyloxy)-5,10,15,20,25,30,35-heptakis({[(tert-butyldimethylsilyl)oxy]methyl})-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl acetate

ChemBase ID: 169860
Molecular Formular: C112H196O49Si7
Molecular Mass: 2523.32374
Monoisotopic Mass: 2521.12300838
SMILES and InChIs

SMILES:
[C@H]12O[C@H]3[C@@H]([C@@H]([C@H](O[C@H]3CO[Si](C)(C)C(C)(C)C)O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3CO[Si](C)(C)C(C)(C)C)O[C@H]3C([C@@H]([C@H](O[C@H]3CO[Si](C)(C)C(C)(C)C)O[C@H]3[C@@H]([C@@H]([C@H](O[C@H]3CO[Si](C)(C)C(C)(C)C)O[C@H]3C([C@@H]([C@H](O[C@H]3CO[Si](C)(C)C(C)(C)C)O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3CO[Si](C)(C)C(C)(C)C)O[C@H]([C@@H](O1)CO[Si](C)(C)C(C)(C)C)[C@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC1[C@@H]2O[C@H]3O[C@@H](CO[Si](C(C)(C)C)(C)C)[C@H]([C@@H]([C@@H]3OC(=O)C)OC(=O)C)O[C@H]3O[C@@H](CO[Si](C(C)(C)C)(C)C)[C@H](C([C@@H]3OC(=O)C)OC(=O)C)O[C@H]3O[C@@H](CO[Si](C(C)(C)C)(C)C)[C@H]([C@H]([C@@H]3OC(=O)C)OC(=O)C)O[C@H]3O[C@H]([C@@H](O[C@H]4O[C@H]([C@@H](O[C@H]5O[C@H]([C@@H](O[C@H]([C@H]1OC(=O)C)O[C@H]2CO[Si](C(C)(C)C)(C)C)[C@@H](OC(=O)C)[C@@H]5OC(=O)C)CO[Si](C(C)(C)C)(C)C)[C@@H](OC(=O)C)[C@@H]4OC(=O)C)CO[Si](C(C)(C)C)(C)C)[C@H](OC(=O)C)[C@@H]3OC(=O)C)CO[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C112H196O49Si7/c1-57(113)134-85-78-71(50-127-162(36,37)106(15,16)17)148-99(92(85)141-64(8)120)156-79-72(51-128-163(38,39)107(18,19)20)150-101(94(143-66(10)122)86(79)135-58(2)114)158-81-74(53-130-165(42,43)109(24,25)26)152-103(96(145-68(12)124)88(81)137-60(4)116)160-83-76(55-132-167(46,47)111(30,31)32)154-105(98(147-70(14)126)90(83)139-62(6)118)161-84-77(56-133-168(48,49)112(33,34)35)153-104(97(146-69(13)125)91(84)140-63(7)119)159-82-75(54-131-166(44,45)110(27,28)29)151-102(95(144-67(11)123)89(82)138-61(5)117)157-80-73(52-129-164(40,41)108(21,22)23)149-100(155-78)93(142-65(9)121)87(80)136-59(3)115/h71-105H,50-56H2,1-49H3/t71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87?,88+,89+,90-,91?,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-/m1/s1
InChIKey:
BDKOXGFFUPKZPF-HGFIUETFSA-N

Cite this record

CBID:169860 http://www.chembase.cn/molecule-169860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38R,39R,41R,42S,43R,45R,46R,47R,48R,49R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(acetyloxy)-5,10,15,20,25,30,35-heptakis({[(tert-butyldimethylsilyl)oxy]methyl})-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl acetate
IUPAC Traditional name
(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38R,39R,41R,42S,43R,45R,46R,47R,48R,49R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(acetyloxy)-5,10,15,20,25,30,35-heptakis({[(tert-butyldimethylsilyl)oxy]methyl})-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl acetate
Synonyms
6A,6B,6C,6D,6E,6F,6G-Heptakis-O-[(1,1-dimethylethyl)dimethylsilyl]-β-cyclodextrin 2A,2B,2C,2D,2E,2F,2G,3A,3B,3C,3D,3E,3F,3G-Tetradecaacetate
Heptakis(6-O-tert-butyldimethylsilyl-2,3-di-O-acetyl)-β-cyclodextrin
Hydrodex β-TBDAc
Heptakis(6-O-tert-butyldimethylsilyl)-β-cyclodextrin Tetradecaacetate
CAS Number
123172-94-1
PubChem SID
162263992
PubChem CID
71317195

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H281090 external link Add to cart
PubChem 71317195 external link
Data Source Data ID Price
TRC
H281090 external link Add to cart Please log in.
Data Source Data ID
PubChem 71317195 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 35  H Donor
LogD (pH = 5.5) 11.235  LogD (pH = 7.4) 11.235 
Log P 11.235  Molar Refractivity 563.9508 cm3
Polarizability 247.96399 Å3 Polar Surface Area 562.03 Å2
Rotatable Bonds 56  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
Ethanol expand Show data source
Methanol expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H281090 external link
Compound used as stationary phase in HPLC columns to separate E and Z isomers

REFERENCES

REFERENCES

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  • • Kasai, H., et al.: Chem. Pharm. Bull., 52, 311 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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