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Irinotecan Hydrochloride
CAS: 100286-90-6 | C33H39ClN4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100286-90-6
Molecular Formula:
C33H39ClN4O6
Molecular Mass:
623.15 g/mol
Names and Synonyms:
Irinotecan Hydrochloride
[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 (1:1)
[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, (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
1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline, [1,4′-bipiperidine]-1′-carboxylic acid deriv.
CPT 11
Camptothecin 11
7-Ethyl-10-[[4-(1-piperidyl)-1-piperidyl]carbonyloxy]camptothecin hydrochloride
Camptothecin 11 hydrochloride
Irinotecan hydrochloride
U 101440E
Topotecin
Campto
Camptosar
Topotesin
(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 hydrochloride
Identifiers:
SMILES:
CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
InChI:
InChI=1S/C33H38N4O6.ClH/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/t33-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 623.15 g/mol | CAS Common Chemistry |
| 623.1500000000004 g/mol | RDKit | |
| 622.2558126479998 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC=1C=CC2=NC=3C4=CC5=C(C(=O)N4CC3C(=C2C1)CC)COC(=O)C5(O)CC)N6CCC(N7CCCCC7)CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C33H38N4O6.ClH/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/t33-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GURKHSYORGJETM-WAQYZQTGSA-N | CAS Common Chemistry |
| Name | Irinotecan hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 114.2 Ų | RDKit |
| LogP | 4.512900000000006 | RDKit |
| Molar Refractivity | 167.1937999999996 | RDKit |
