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213767-22-7 molecular structure
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(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl pentanoate

ChemBase ID: 165482
Molecular Formular: C45H55NO14
Molecular Mass: 833.9165
Monoisotopic Mass: 833.36225545
SMILES and InChIs

SMILES:
C12=C([C@H](C[C@](C1(C)C)([C@H]([C@H]1[C@](C(=O)[C@@H]2OC(=O)C)([C@H](C[C@@H]2[C@]1(CO2)OC(=O)C)O)C)OC(=O)CCCC)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C
Canonical SMILES:
CCCCC(=O)O[C@H]1[C@@H]2[C@@]3(CO[C@@H]3C[C@@H]([C@@]2(C)C(=O)[C@@H](C2=C([C@H](C[C@]1(O)C2(C)C)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C)OC(=O)C)O)OC(=O)C
InChI:
InChI=1S/C45H55NO14/c1-8-9-20-32(50)59-39-37-43(7,30(49)21-31-44(37,23-56-31)60-26(4)48)38(52)36(57-25(3)47)33-24(2)29(22-45(39,55)42(33,5)6)58-41(54)35(51)34(27-16-12-10-13-17-27)46-40(53)28-18-14-11-15-19-28/h10-19,29-31,34-37,39,49,51,55H,8-9,20-23H2,1-7H3,(H,46,53)/t29-,30-,31+,34-,35+,36+,37-,39-,43+,44-,45+/m0/s1
InChIKey:
YYPPXYNBYNRARE-IMIIKSCNSA-N

Cite this record

CBID:165482 http://www.chembase.cn/molecule-165482.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)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl pentanoate
IUPAC Traditional name
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl pentanoate
Synonyms
(αR,βS)-β-(Benzoylamino)-α-hydroxy-benzenepropanoic Acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-12-[(1-oxopentyl)oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester
2-Debenzoyl Paclitaxel 2-Pentanoate
CAS Number
213767-22-7
PubChem SID
162259615
PubChem CID
10843176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D204500 external link Add to cart
PubChem 10843176 external link
Data Source Data ID Price
TRC
D204500 external link Add to cart Please log in.
Data Source Data ID
PubChem 10843176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.363924  H Acceptors 10 
H Donor LogD (pH = 5.5) 3.0743327 
LogD (pH = 7.4) 3.0738676  Log P 3.0743387 
Molar Refractivity 211.4529 cm3 Polarizability 84.366745 Å3
Polar Surface Area 221.29 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
143-145°C expand Show data source
Storage Condition
-20°C Freezer 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 - D204500 external link
Paclitaxel (Taxol) analog.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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