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Molecule
Sn-38
CAS: 86639-52-3 · C22H20N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86639-52-3
- Molecular Formula
- C22H20N2O5
- Molecular Mass
- 392.41 g/mol
Identifiers
CAS Registry Number
86639-52-3
SMILES
CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChI Key
FJHBVJOVLFPMQE-QFIPXVFZSA-N
InChI
InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
Names and Synonyms
- Sn-38 Common Name
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4,11-diethyl-4,9-dihydroxy-, (4S)- Synonym
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4,11-diethyl-4,9-dihydroxy-, (S)- Synonym
- (4S)-4,11-Diethyl-4,9-dihydroxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione Synonym
- 7-Ethyl-10-hydroxycamptothecin Synonym
- SN 38 (pharmaceutical) Synonym
- SN 38 Synonym
- 10-Hydroxy-7-ethylcamptothecin Synonym
- 7-Ethyl-10-hydroxy-20(S)-camptothecin Synonym
- SN 38 lactone Synonym
- (S)-SN 38 Synonym
- (19S)-10,19-Diethyl-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 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.41 g/mol | CAS Common Chemistry |
| 392.41100000000023 g/mol | RDKit | |
| 392.411 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/SN-38 | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC(O)=CC5=C(C4C3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FJHBVJOVLFPMQE-QFIPXVFZSA-N | CAS Common Chemistry |
| Name | 7-Ethyl-10-hydroxycamptothecin | CAS Common Chemistry |
| SN-38 | CAS Common Chemistry | |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 101.65000000000002 Ų | RDKit |
| 101.65 Ų | RDKit | |
| 108.19 Ų | chempirical lib | |
| LogP | 2.3476 | RDKit |
| 2.39 | chempirical lib | |
| Molar Refractivity | 105.56760000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 392.1372217399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 392.41 g/mol. Edit any field — others recompute live.
