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Molecule
Sisomicin Sulfate
CAS: 53179-09-2 · C19H39N5O11S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53179-09-2
- Molecular Formula
- C19H39N5O11S
- Molecular Mass
- 545.61 g/mol
Identifiers
CAS Registry Number
53179-09-2
SMILES
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.O=S(=O)(O)O
InChI Key
JVTNJDPXUPRGIE-XMKQNZKISA-N
InChI
InChI=1S/C19H37N5O7.H2O4S/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17;1-5(2,3)4/h3,9-18,24-27H,4-7,20-23H2,1-2H3;(H2,1,2,3,4)/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+;/m1./s1
Names and Synonyms
- Sisomicin Sulfate Synonym
- D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl-(1→6)-O-[2,6-diamino-2,3,4,6-tetradeoxy-α-D-glycero-hex-4-enopyranosyl-(1→4)]-2-deoxy-, sulfate (2:5) Synonym
- D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl-(1→6)-O-[2,6-diamino-2,3,4,6-tetradeoxy-α-D-glycero-hex-4-enopyranosyl-(1→4)]-2-deoxy-, sulfate (2:5) (salt) Synonym
- Antibiotic 66-40 sulfate Synonym
- Sisomicin sulfate Synonym
- Sissomicin sulfate Synonym
- Sisomycin sulfate Synonym
- Sisolline Synonym
- Baymicin Synonym
- Mensiso Synonym
- Sisobiotic Synonym
- Sisomin Synonym
- Extramycin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 545.61 g/mol | CAS Common Chemistry |
| 545.6120000000004 g/mol | RDKit | |
| 545.612 g/mol | RDKit | |
| 545.605 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.OC1C(OC2OC(=CCC2N)CN)C(N)CC(N)C1OC3OCC(O)(C)C(NC)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C19H37N5O7.H2O4S/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17;1-5(2,3)4/h3,9-18,24-27H,4-7,20-23H2,1-2H3;(H2,1,2,3,4)/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JVTNJDPXUPRGIE-XMKQNZKISA-N | CAS Common Chemistry |
| Name | Sisomicin sulfate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 288.32 Ų | RDKit |
| LogP | -4.504300000000005 | RDKit |
| -4.5043 | RDKit | |
| Molar Refractivity | 124.31910000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8947 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 545.236678068 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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| 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 = 545.61 g/mol. Edit any field — others recompute live.
