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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
Names and Synonyms:
Sisomicin
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-
Sisomicin
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
Antibiotic 66-40
Rickamicin
Sch 13475
Siseptin
Antibiotic 6640
BactoCeaze
Ensamycin
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 447.53 g/mol | CAS Common Chemistry |
| 447.53300000000024 g/mol | RDKit | |
| 447.269298524 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 |
| Molar Refractivity | 110.14170000000004 | RDKit |
