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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | 1.6 |
|---|
| Canonical Smiles | CC(C)NCCC1=C2C(=NC3C1=CC=CC=3)C4N(C2)C(=O)C5=C(C=4)[C@](CC)(O)C(=O)OC5 |
|---|---|
| IUPAC Name | (19S)-19-ethyl-19-hydroxy-10-[2-(propan-2-ylamino)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione |
| InChIKey | LNHWXBUNXOXMRL-VWLOTQADSA-N |
| INCHI | 1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/t25-/m0/s1 |
| Isomeric SMILES | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)CCNC(C)C)O |
| Alternate CAS | 256411-32-2 |
| PubChem CID | 6456014 |
| MeSH Entry Terms | 7-(2-(N-isopropylamino)ethyl)camptothecin;belotecan;belotecan hydrochloride;CKD 602;CKD-602;CKD602 |
| Molecular Weight | 433.5 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Alkaloids and derivatives |
| Class | Camptothecins |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Camptothecins |
| Alternative Parents | Quinolines and derivatives Pyranopyridines Pyridinones Aralkylamines Benzenoids Tertiary alcohols Heteroaromatic compounds Amino acids and derivatives Lactones Lactams Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Carbonyl compounds Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Camptothecin - Pyranopyridine - Quinoline - Pyridinone - Aralkylamine - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary alcohol - Amino acid or derivatives - Carboxylic acid ester - Lactam - Lactone - Organoheterocyclic compound - Oxacycle - Secondary amine - Azacycle - Carboxylic acid derivative - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring). |
| External Descriptors | Not available |
| Molecular Weight | 433.500 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 433.2 Da |
| Monoisotopic Mass | 433.2 Da |
| Topological Polar Surface Area | 91.800 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 865.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |