chempirical

Irinotecan

C33H38N4O6CAS 97682-44-5586.69 g/mol

Open in Covalent MOL file
NOONNONOOOH
AlcoholCarbamateEsterLactoneTertiary amine

Properties

Molecular formula
C33H38N4O6
Molar mass
586.69 g/mol
Exact mass
586.2791 Da
Melting point
222–223 °C
logP
4.09Crippen estimate
Polar surface area
114.2 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
97682-44-5
SMILES
CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey
UWKQSNNFCGGAFS-XIFFEERXSA-N
InChI
InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • [1,4′-Bipiperidine]-1′-carboxylic acid, (4S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinolin-9-yl ester
  • [1,4′-Bipiperidine]-1′-carboxylic acid, 4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinolin-9-yl ester, (S)-
  • 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline, [1,4′-bipiperidine]-1′-carboxylic acid deriv.
  • (+)-Irinotecan
  • Irinotecan lactone
  • Irinophore C
  • Irinotecan mylan
  • (19S)-10,19-Diethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl 4-(piperidin-1-yl)piperidine-1-carboxylate

Work with Irinotecan

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

Irinotecan hydrochloride100286-90-697 % similar Irinotecan hydrochloride trihydrate136572-09-393 % similar Sn-3886639-52-365 % similar 7-Ethylcamptothecin78287-27-164 % similar Topotecan123948-87-854 % similar Topotecan hydrochloride119413-54-652 % 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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