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Molecule
Irinotecan Hydrochloride Trihydrate
CAS: 136572-09-3 · C33H45ClN4O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 136572-09-3
- Molecular Formula
- C33H45ClN4O9
- Molecular Mass
- 677.20 g/mol
Identifiers
CAS Registry 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
InChI Key
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
Names and Synonyms
- Irinotecan Hydrochloride Trihydrate Common Name
- [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) Synonym
- [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)- Synonym
- [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 Synonym
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline, [1,4′-bipiperidine]-1′-carboxylic acid deriv. Synonym
- Irinotecan hydrochloride hydrate Synonym
- Irinotecan hydrochloride trihydrate Synonym
- Onivyde Synonym
- Onivyde pegylated liposomal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 677.20 g/mol | CAS Common Chemistry |
| 677.1950000000004 g/mol | RDKit | |
| 677.195 g/mol | RDKit | |
| 677.192 g/mol | chempirical lib | |
| 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.O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=KLEAIHJJLUAXIQ-JDRGBKBRSA-N | CAS Common Chemistry |
| Melting Point | 256.5 °C | CAS Common Chemistry |
| Name | Irinotecan hydrochloride trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 208.7 Ų | RDKit |
| LogP | 2.0388000000000024 | RDKit |
| 2.0388 | RDKit | |
| Molar Refractivity | 178.03519999999966 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5152 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 676.2875067 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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.
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MW = 677.20 g/mol. Edit any field — others recompute live.
