Exatecan mesilate

C₂₅H₂₆FN₃O₇SCAS 169869-90-3531.56 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Ester Lactone Primary amine Sulfonic acid

Properties

Molecular formula: C₂₅H₂₆FN₃O₇S
Molar mass: 531.56 g/mol
Exact mass: 531.1475 Da
logP: 1.98Crippen estimate
Polar surface area: 161.8 Å²
H-bond donors / acceptors: 3 / 8
Rotatable bonds: 1
Stereocentres: S, Sin SMILES atom order

Identifiers

CAS number

169869-90-3

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O.CS(=O)(=O)O

InChIKey

BICYDYDJHSBMFS-GRGFAMGGSA-N

InChI

InChI=1S/C24H22FN3O4.CH4O3S/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;1-5(2,3)4/h6-7,16,31H,3-5,8-9,26H2,1-2H3;1H3,(H,2,3,4)/t16-,24-;/m0./s1

Weigh it out

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

Names and synonyms

1 names

Exatecan mesylate anhydrous

Work with Exatecan mesilate

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

Exatecan171335-80-189 % similar 7-Ethylcamptothecin78287-27-149 % similar Belotecan hydrochloride213819-48-848 % similar Sn-3886639-52-348 % similar Camptothecin7689-03-448 % similar 9-Aminocamptothecin91421-43-147 % similar 9-Methoxycamptothecin39026-92-147 % similar Hydroxycamptothecin19685-09-746 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook