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7-Epi-10-oxo-docetaxel (Docetaxel Impurity D) - 98%, high purity , CAS No.162784-72-7
a Docetaxel injection impurity.
Basic Description
Synonyms
Docetaxel impurity D | DOCETAXEL TRIHYDRATE IMPURITY D [EP IMPURITY] | alpha-D-Glucopyranoside, alpha-D-glucopyranosyl, dihydrate | Docetaxel Impurity | 4-epi-6-Oxodocetaxel | 7-EPI-10-OXO-DOCETAXEL | cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, (2
Specifications & Purity
≥98%
Storage Temp
Store at 2-8°C,Protected from light
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
7-Epi-10-oxo-docetaxel is a Docetaxel injection impurity.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Diterpenoids
Intermediate Tree Nodes
Not available
Direct Parent
Taxanes and derivatives
Alternative Parents
Benzoic acid esters Tricarboxylic acids and derivatives Benzoyl derivatives Fatty acid esters Monosaccharides Tertiary alcohols Carbamate esters Secondary alcohols Oxetanes Carboxylic acid esters Cyclic alcohols and derivatives Ketones Organic carbonic acids and derivatives Oxacyclic compounds Dialkyl ethers Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Taxane diterpenoid - Benzoate ester - Benzoic acid or derivatives - Tricarboxylic acid or derivatives - Benzoyl - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Monosaccharide - Benzenoid - Cyclic alcohol - Carbamic acid ester - Tertiary alcohol - Carboxylic acid ester - Ketone - Carbonic acid derivative - Oxetane - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] propellane ring system.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
504765122
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504765122
IUPAC Name
[(1S,2S,3R,4S,7R,9R,10S,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
INCHI
InChI=1S/C43H51NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30,32-33,35,46,48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27+,28+,30-,32+,33-,35-,41+,42-,43+/m0/s1
InChIKey
ZOLQDWANVNOXBK-JSBGVCCUSA-N
Smiles
CC1=C2C(=O)C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C
Isomeric SMILES
CC1=C2C(=O)C(=O)[C@@]3([C@@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C
PubChem CID
9940648
Molecular Weight
805.86
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Light sensitive
Melt Point(°C)
173-176° C
Molecular Weight
805.900 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
14
Rotatable Bond Count
13
Exact Mass
805.331 Da
Monoisotopic Mass
805.331 Da
Topological Polar Surface Area
221.000 Ų
Heavy Atom Count
58
Formal Charge
0
Complexity
1700.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
10
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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H2223138