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Novobiocin Sodium
CAS: 1476-53-5 | C31H36N2NaO11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1476-53-5
Molecular Formula:
C31H36N2NaO11
Molecular Mass:
635.62 g/mol
Names and Synonyms:
Novobiocin Sodium
Benzamide, N-[7-[[3-O-(aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-α-L-lyxo-hexopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(3-methyl-2-buten-1-yl)-, sodium salt (1:1)
Novobiocin, monosodium salt
Novobiocin, sodium deriv.
Benzamide, N-[7-[[3-O-(aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-α-L-lyxo-hexopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(3-methyl-2-butenyl)-, monosodium salt
Albamycin sodium
Cathomycin sodium
Cathomycin sodium lyovac
Monosodium novobiocin
Novobiocin monosodium
Novobiocin sodium
Sodium albamycin
Sodium novobiocin
Novobiocin sodium salt
Albamycin (capsule)
Albamycin
Vulcamycin
NSC 2382
Identifiers:
SMILES:
CO[C@@H]1[C@@H](OC(=N)O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na]
InChI:
InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/t23-,25+,26-,29-;/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 | 635.62 g/mol | CAS Common Chemistry |
| 635.6220000000002 g/mol | RDKit | |
| 635.221679252 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(OC1C(O)C(OC=2C=CC=3C(O)=C(NC(=O)C4=CC=C(O)C(=C4)CC=C(C)C)C(=O)OC3C2C)OC(C)(C)C1OC)N | CAS Common Chemistry |
| InChI | InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/t23-,25+,26-,29-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BZFOBLOAMAJKQV-RNROJPEYSA-N | CAS Common Chemistry |
| Name | Novobiocin sodium | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 200.99999999999997 Ų | RDKit |
| LogP | 3.6603900000000023 | RDKit |
| Molar Refractivity | 165.44709999999975 | RDKit |
