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Molecule
Sisomicin
CAS: 32385-11-8 · C19H37N5O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32385-11-8
- Molecular Formula
- C19H37N5O7
- Molecular Mass
- 447.53 g/mol
Identifiers
CAS Registry Number
32385-11-8
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
InChI Key
URWAJWIAIPFPJE-YFMIWBNJSA-N
InChI
InChI=1S/C19H37N5O7/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/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
Names and Synonyms
- Sisomicin Common Name
- 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- Synonym
- Sisomicin Synonym
- 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-D-streptamine Synonym
- Antibiotic 66-40 Synonym
- Rickamicin Synonym
- Sch 13475 Synonym
- Siseptin Synonym
- Antibiotic 6640 Synonym
- BactoCeaze Synonym
- Ensamycin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 447.53 g/mol | CAS Common Chemistry |
| 447.53300000000024 g/mol | RDKit | |
| 447.533 g/mol | RDKit | |
| Canonical SMILES | OC1C(OCC(O)(C)C1NC)OC2C(O)C(OC3OC(=CCC3N)CN)C(N)CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C19H37N5O7/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/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=URWAJWIAIPFPJE-YFMIWBNJSA-N | CAS Common Chemistry |
| Name | Sisomicin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 213.72 Ų | RDKit |
| LogP | -3.851499999999994 | RDKit |
| -3.8515 | RDKit | |
| Molar Refractivity | 110.14170000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8947 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 447.269298524 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 = 447.53 g/mol. Edit any field — others recompute live.
