chempirical

Belotecan hydrochloride

C25H28ClN3O4CAS 213819-48-8469.97 g/mol

Open in Covalent MOL file
HOOONONNHHCl
AlcoholEsterLactoneSecondary amine

Properties

Molecular formula
C25H28ClN3O4
Molar mass
469.97 g/mol
Exact mass
469.1768 Da
logP
3.04Crippen estimate
Polar surface area
93.5 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
213819-48-8
SMILES
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C.Cl
InChIKey
SJKBXKKZBKCHET-UQIIZPHYSA-N
InChI
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

Weigh it out

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

Names and synonyms

4 names
  • 1H-Pyrano[3′,4′:6,7]indolizino[1,2-B]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-11-[2-[(1-methylethyl)amino]ethyl]-, hydrochloride (1:1), (4S)-
  • 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-11-[2-[(1-methylethyl)amino]ethyl]-, monohydrochloride, (4S)-
  • CKD 602
  • (S)-4-Ethyl-4-hydroxy-11-(2-(isopropylamino)ethyl)-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione hydrochloride

Work with Belotecan hydrochloride

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-Ethylcamptothecin78287-27-174 % similar Camptothecin7689-03-462 % similar Sn-3886639-52-361 % similar 9-Hydroxycamptothecin67656-30-861 % similar 9-Aminocamptothecin91421-43-160 % similar 9-Methoxycamptothecin39026-92-159 % similar 9-Nitrocamptothecin91421-42-057 % similar Topotecan hydrochloride119413-54-657 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook