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Molecule
Spectinomycin
CAS: 1695-77-8 · C14H24N2O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1695-77-8
- Molecular Formula
- C14H24N2O7
- Molecular Mass
- 332.35 g/mol
Identifiers
CAS Registry Number
1695-77-8
SMILES
CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
InChI Key
UNFWWIHTNXNPBV-WXKVUWSESA-N
InChI
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
Names and Synonyms
- Spectinomycin Common Name
- 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)- Synonym
- 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)- Synonym
- 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, [2R-(2α,4aβ,5aβ,6β,7β,8β,9α,9aα,10aβ)]- Synonym
- (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-Decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-4H-pyrano[2,3-b][1,4]benzodioxin-4-one Synonym
- Actinospectacin Synonym
- Trobicin Synonym
- Spectinomycin Synonym
- Espectinomicina Synonym
- M 141 Synonym
- U 18409E Synonym
- Spectam Synonym
- Togamycin Synonym
- Antibiotic 2233wp Synonym
- Spectacin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.35 g/mol | CAS Common Chemistry |
| 332.353 g/mol | RDKit | |
| Canonical SMILES | O=C1CC(OC2OC3C(O)C(NC)C(O)C(NC)C3OC12O)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UNFWWIHTNXNPBV-WXKVUWSESA-N | CAS Common Chemistry |
| Melting Point | 185 °C (decomp) | CAS Common Chemistry |
| Name | Spectinomycin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 129.51 Ų | RDKit |
| LogP | -2.9255999999999953 | RDKit |
| -2.9256 | RDKit | |
| Molar Refractivity | 76.36380000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 332.158351108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 332.35 g/mol. Edit any field — others recompute live.
