chempirical

Exatecan

C24H22FN3O4CAS 171335-80-1435.46 g/mol

Open in Covalent MOL file
OHOONONFNH2
AlcoholAryl halideEsterLactonePrimary amine

Properties

Molecular formula
C24H22FN3O4
Molar mass
435.46 g/mol
Exact mass
435.1594 Da
logP
2.47Crippen estimate
Polar surface area
107.4 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
1
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
171335-80-1
SMILES
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3
InChIKey
ZVYVPGLRVWUPMP-FYSMJZIKSA-N
InChI
InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 10H,13H-Benzo[de]pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1S,9S)-
  • 10H,13H-Benzo[de]pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1S-trans)-
  • (1S,9S)-1-Amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-10H,13H-benzo[de]pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-10,13-dione
  • DX 8951
  • (1S,9S)-9-Ethyl-5-fluoro-9-hydroxy-4-methyl-10,13-dioxo-2,3,9,10,13,15-hexahydro-1H,12H-benzo[de]pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-1-amine

Work with Exatecan

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

7-Ethylcamptothecin78287-27-155 % similar Camptothecin7689-03-453 % similar Sn-3886639-52-353 % similar 9-Aminocamptothecin91421-43-152 % similar Hydroxycamptothecin19685-09-751 % similar 4-Ethyl-4,9-dihydroxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-B]quinoline-3,14(4H,12H)-dione64439-81-251 % similar Belotecan hydrochloride213819-48-851 % similar 9-Hydroxycamptothecin67656-30-851 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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