Product Application：
Belotecan Hydrochloride is a novel camptothecin-derivative anti-tumor agent. CKD-602-related toxicities induced by IV infusion administration have not yet been evaluated, although the drug is more widely used in clinical settings.
| Canonical Smiles | CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)CCNC(C)C)O.Cl |
|---|---|
| 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;hydrochloride |
| InChIKey | SJKBXKKZBKCHET-UQIIZPHYSA-N |
| INCHI | 1S/C25H27N3O4.ClH/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;1H/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.Cl |
| PubChem CID | 6918340 |
| Molecular Weight | 469.96 |
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 Monocarboxylic acids and derivatives Azacyclic compounds Dialkylamines Carbonyl compounds Hydrocarbon derivatives Hydrochlorides 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 - Oxacycle - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Secondary aliphatic amine - Secondary amine - Monocarboxylic acid or derivatives - Carbonyl group - Amine - Organic nitrogen compound - Hydrochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Alcohol - 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 |
| Melt Point(°C) | >218° C (dec.) |
|---|---|
| Molecular Weight | 470.000 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 469.177 Da |
| Monoisotopic Mass | 469.177 Da |
| Topological Polar Surface Area | 91.800 Ų |
| Heavy Atom Count | 33 |
| 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 | 2 |
