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Sn-38
CAS: 86639-52-3 | C22H20N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86639-52-3
Molecular Formula:
C22H20N2O5
Molecular Mass:
392.41 g/mol
Names and Synonyms:
Sn-38
1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4,11-diethyl-4,9-dihydroxy-, (4S)-
1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4,11-diethyl-4,9-dihydroxy-, (S)-
(4S)-4,11-Diethyl-4,9-dihydroxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
7-Ethyl-10-hydroxycamptothecin
SN 38 (pharmaceutical)
SN 38
10-Hydroxy-7-ethylcamptothecin
7-Ethyl-10-hydroxy-20(S)-camptothecin
SN 38 lactone
(S)-SN 38
(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
Identifiers:
SMILES:
CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
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
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 |
|---|
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 | 392.41 g/mol | CAS Common Chemistry |
| 392.41100000000023 g/mol | RDKit | |
| 392.1372217399999 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 101.65000000000002 Ų | RDKit |
| LogP | 2.3476 | RDKit |
| Molar Refractivity | 105.56760000000003 | RDKit |
