Metabolomics Structure Database

 
MW REGNO: 51406
Common Name:Camptothecin
Systematic Name:(4S)-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
RefMet Name:Camptothecin
Synonyms:(+)-camptothecin; (+)-camptothecine; (S)-(+)-camptothecin; 20(S)-camptothecine; 21,22-Secocamptothecin-21-oic acid lactone; CPT; Camptothecine; D-camptothecin [PubChem Synonyms]
Exact Mass:
348.1110 (neutral)    Calculate m/z:
Formula:C20H16N2O4
InChIKey:VSJKWCGYPAHWDS-FQEVSTJZSA-N
ClassyFire superclass:Alkaloids and derivatives [C0000279]
ClassyFire class:Camptothecins [C0000240]
ClassyFire subclass:Camptothecins [C0000240]
ClassyFire direct parent:Aromatic heteropolycyclic compounds
NP-MRD NMR spectra:View NMR spectra
SMILES:CC[C@@]1(c2cc3c4c(cc5ccccc5n4)Cn3c(=O)c2COC1=O)O
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 26  
Rings: 5  
Aromatic Rings: 3  
Rotatable Bonds: 1  
van der Waals Molecular volume: 293.46 Å3 molecule-1  
Toplogical Polar Sufrace Area: 83.49 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 6  
logP: 2.98  
Molar Refractivity: 94.63  
Fraction sp3 Carbons: 0.25  
sp3 Carbons: 5  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", 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, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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