Back to Search
Molecule
9-Aminocamptothecin
CAS: 91421-43-1 · C20H17N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 91421-43-1
- Molecular Formula
- C20H17N3O4
- Molecular Mass
- 363.37 g/mol
Identifiers
CAS Registry Number
91421-43-1
SMILES
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1
InChI Key
FUXVKZWTXQUGMW-FQEVSTJZSA-N
InChI
InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1
Names and Synonyms
- 9-Aminocamptothecin Synonym
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-amino-4-ethyl-4-hydroxy-, (4S)- Synonym
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-amino-4-ethyl-4-hydroxy-, (S)- Synonym
- (4S)-10-Amino-4-ethyl-4-hydroxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione Synonym
- 9-Aminocamptothecin Synonym
- NSC 603071 Synonym
- 9-Amino-20(S)-camptothecin Synonym
- (S)-10-Amino-4-ethyl-4-hydroxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.37 g/mol | CAS Common Chemistry |
| 363.3730000000001 g/mol | RDKit | |
| 363.373 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC=C(N)C5=CC4C3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FUXVKZWTXQUGMW-FQEVSTJZSA-N | CAS Common Chemistry |
| Melting Point | 142.0-145.0 °C | CAS Common Chemistry |
| Name | 9-Aminocamptothecin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 107.44 Ų | RDKit |
| 113.98 Ų | chempirical lib | |
| LogP | 1.6618000000000002 | RDKit |
| 1.6618 | RDKit | |
| 1.54 | chempirical lib | |
| Molar Refractivity | 98.9372 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 363.12190602400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 363.37 g/mol. Edit any field — others recompute live.
