for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
7-Epi-docetaxel (Docetaxel Impurity C) is an isomer of Docetaxel; Docetaxel injection impurity C.
| Canonical Smiles | CC1=C2C(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)O |
|---|---|
| IUPAC Name | [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| InChIKey | ZDZOTLJHXYCWBA-MQOKZWAMSA-N |
| INCHI | 1S/C43H53NO14/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/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27+,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 |
| Isomeric SMILES | CC1=C2[C@H](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)O |
| Molecular Weight | 807.88 |
| Reaxy-Rn | 24720578 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24720578&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| 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 Polyols Dialkyl ethers Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organonitrogen compounds |
| 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 - Polyol - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - 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 |
| Melt Point(°C) | 138-140° C |
|---|---|
| Molecular Weight | 807.900 g/mol |
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 13 |
| Exact Mass | 807.347 Da |
| Monoisotopic Mass | 807.347 Da |
| Topological Polar Surface Area | 224.000 Ų |
| Heavy Atom Count | 58 |
| Formal Charge | 0 |
| Complexity | 1660.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 11 |
| 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 |
