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Molecule
Sancycline
CAS: 808-26-4 · C21H22N2O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 808-26-4
- Molecular Formula
- C21H22N2O7
- Molecular Mass
- 414.41 g/mol
Identifiers
CAS Registry Number
808-26-4
SMILES
CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C[C@H]3C[C@@H]12
InChI Key
XDVCLKFLRAWGIT-ADOAZJKMSA-N
InChI
InChI=1S/C21H22N2O7/c1-23(2)15-10-7-9-6-8-4-3-5-11(24)12(8)16(25)13(9)18(27)21(10,30)19(28)14(17(15)26)20(22)29/h3-5,9-10,15,24,26-27,30H,6-7H2,1-2H3,(H2,22,29)/t9-,10-,15-,21-/m0/s1
Names and Synonyms
- Sancycline Synonym
- 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)- Synonym
- 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, [4S-(4α,4aα,5aα,12aα)]- Synonym
- (4S,4aS,5aR,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide Synonym
- GS 2147 Synonym
- Bonomycin Synonym
- 6-Demethyl-6-deoxytetracycline Synonym
- 4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide Synonym
- Sancycline Synonym
- Norcycline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.41 g/mol | CAS Common Chemistry |
| 414.41400000000016 g/mol | RDKit | |
| 414.414 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=CC=CC4CC3CC2C(C1O)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H22N2O7/c1-23(2)15-10-7-9-6-8-4-3-5-11(24)12(8)16(25)13(9)18(27)21(10,30)19(28)14(17(15)26)20(22)29/h3-5,9-10,15,24,26-27,30H,6-7H2,1-2H3,(H2,22,29)/t9-,10-,15-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XDVCLKFLRAWGIT-ADOAZJKMSA-N | CAS Common Chemistry |
| Melting Point | 208 °C (decomp) | CAS Common Chemistry |
| Name | Sancycline | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 162.38 Ų | RDKit |
| 150.3 Ų | chempirical lib | |
| LogP | 1.1705699999999997 | RDKit |
| 1.1706 | RDKit | |
| Molar Refractivity | 104.83520000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 414.142701044 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 414.41 g/mol. Edit any field — others recompute live.
