Back to Search
Molecule
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
Identifiers
CAS Registry Number
1476-53-5
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 Key
BZFOBLOAMAJKQV-RNROJPEYSA-N
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
Names and Synonyms
- Novobiocin Sodium Common Name
- 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) Synonym
- Novobiocin, monosodium salt Synonym
- Novobiocin, sodium deriv. Synonym
- 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 Synonym
- Albamycin sodium Synonym
- Cathomycin sodium Synonym
- Cathomycin sodium lyovac Synonym
- Monosodium novobiocin Synonym
- Novobiocin monosodium Synonym
- Novobiocin sodium Synonym
- Sodium albamycin Synonym
- Sodium novobiocin Synonym
- Novobiocin sodium salt Synonym
- Albamycin (capsule) Synonym
- Albamycin Synonym
- Vulcamycin Synonym
- NSC 2382 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 635.62 g/mol | CAS Common Chemistry |
| 635.6220000000002 g/mol | RDKit | |
| 635.622 g/mol | RDKit | |
| 636.63 g/mol | chempirical lib | |
| 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 |
| 201.0 Ų | RDKit | |
| 185.24 Ų | chempirical lib | |
| LogP | 3.6603900000000023 | RDKit |
| 3.6604 | RDKit | |
| 3.82 | chempirical lib | |
| Molar Refractivity | 165.44709999999975 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3871 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 635.221679252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 635.62 g/mol. Edit any field — others recompute live.
