chempirical

Topotecan

C23H23N3O5CAS 123948-87-8421.45 g/mol

Open in Covalent MOL file
HOOONONOHN
AlcoholEsterLactonePhenolTertiary amine

Properties

Molecular formula
C23H23N3O5
Molar mass
421.45 g/mol
Exact mass
421.1638 Da
logP
1.85Crippen estimate
Polar surface area
104.9 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
123948-87-8
SMILES
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
InChIKey
UCFGDBYHRUNTLO-QHCPKHFHSA-N
InChI
InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1

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

Names and synonyms

18 names · show all
  • 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, (4S)-
  • 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, (S)-
  • (4S)-10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
  • Hycamptamine
  • SKF 104864
  • Topotecan lactone
  • SKF-S 104864
  • Hycamptin
  • NSC 609699
  • 10-Hydroxy-9-[(dimethylamino)methyl]-(20S)-camptothecin
  • 9-(N,N-Dimethylaminomethyl)-10-hydroxycamptothecin
  • (S)-Topotecan
  • Nogitecan
  • Topophore C
  • TopoCED
  • (19S)-8-[(Dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0[2,11].0[4,9].0[15,20]]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
  • Potactasol
  • Evotopin

Work with Topotecan

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

Topotecan hydrochloride119413-54-696 % similar 9-Hydroxycamptothecin67656-30-876 % similar 9-Aminocamptothecin91421-43-168 % similar Hydroxycamptothecin19685-09-768 % similar 4-Ethyl-4,9-dihydroxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-B]quinoline-3,14(4H,12H)-dione64439-81-268 % similar 9-Methoxycamptothecin39026-92-167 % similar Sn-3886639-52-367 % similar Camptothecin7689-03-466 % similar

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

Elsewhere

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