chempirical

Irinotecan hydrochloride trihydrate

C33H45ClN4O9CAS 136572-09-3677.19 g/mol

Open in Covalent MOL file
NOONNONOOOHHClH2OH2OH2O
AlcoholCarbamateEsterLactoneTertiary amine

Properties

Molecular formula
C33H45ClN4O9
Molar mass
677.19 g/mol
Exact mass
676.2875 Da
Melting point
256.5 °C
logP
2.04Crippen estimate
Polar surface area
208.7 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
136572-09-3
SMILES
CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl.O.O.O
InChIKey
KLEAIHJJLUAXIQ-JDRGBKBRSA-N
InChI
InChI=1S/C33H38N4O6.ClH.3H2O/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;1H;3*1H2/t33-;;;;/m0..../s1

Weigh it out

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

Names and synonyms

7 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, hydrochloride, hydrate (1:1:3)
  • [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, monohydrochloride, trihydrate, (S)-
  • [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, monohydrochloride, trihydrate
  • 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline, [1,4′-bipiperidine]-1′-carboxylic acid deriv.
  • Irinotecan hydrochloride hydrate
  • Onivyde
  • Onivyde pegylated liposomal

Work with Irinotecan hydrochloride trihydrate

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 Irinotecan97682-44-593 % similar Sn-3886639-52-361 % similar 7-Ethylcamptothecin78287-27-160 % similar Topotecan hydrochloride119413-54-654 % similar Belotecan hydrochloride213819-48-853 % similar Topotecan123948-87-851 % similar 9-Hydroxycamptothecin67656-30-848 % similar

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

Elsewhere

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