for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| ALogP | 4.1 |
|---|
| Canonical Smiles | CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C(C)(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)OC)O)C)OC(=O)C |
|---|---|
| IUPAC Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl |
| InChIKey | AHXICHPPXIGCBN-GPWPDEGDSA-N |
| INCHI | 1S/C43H59NO16/c1-21-24(57-35(50)28(47)31(38(3,4)5)44-36(51)59-39(6,7)8)19-43(53)33(58-34(49)23-16-14-13-15-17-23)30-41(11,32(48)29(56-22(2)45)27(21)40(43,9)10)25(46)18-26-42(30,20-55-26)60-37(52)54-12/h13-17,24-26,28-31,33,46-47,53H,18-20H2,1-12H3,( |
| 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](C(C)(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)OC)O)C)OC(=O)C |
| Molecular Weight | 845.9 |
| Reaxy-Rn | 9607122 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9607122&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 Alpha-acyloxy ketones Fatty acid esters Carbonic acid diesters Monosaccharides Tertiary alcohols Carbamate esters Secondary alcohols Oxetanes Carboxylic acid esters Cyclic alcohols and derivatives Ketones Oxacyclic compounds Dialkyl ethers Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Taxane diterpenoid - Benzoate ester - Benzoic acid or derivatives - Tricarboxylic acid or derivatives - Benzoyl - Fatty acid ester - Alpha-acyloxy ketone - Monosaccharide - Monocyclic benzene moiety - Carbonic acid diester - Benzenoid - Fatty acyl - Tertiary alcohol - Carbamic acid ester - Cyclic alcohol - Ketone - Secondary alcohol - Carboxylic acid ester - Carbonic acid derivative - Oxetane - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen 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 |
| Molecular Weight | 845.900 g/mol |
|---|---|
| XLogP3 | 4.100 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 16 |
| Exact Mass | 845.383 Da |
| Monoisotopic Mass | 845.383 Da |
| Topological Polar Surface Area | 240.000 Ų |
| Heavy Atom Count | 60 |
| Formal Charge | 0 |
| Complexity | 1750.000 |
| 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 |
