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Validamycin
CAS: 37248-47-8 | C20H35NO13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37248-47-8
Molecular Formula:
C20H35NO13
Molecular Mass:
497.49 g/mol
Names and Synonyms:
Validamycin
D-chiro-Inositol, 1,5,6-trideoxy-4-O-β-D-glucopyranosyl-5-(hydroxymethyl)-1-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-
D-chiro-Inositol, 1,5,6-trideoxy-4-O-β-D-glucopyranosyl-5-(hydroxymethyl)-1-[[4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-, [1S-(1α,4α,5β,6α)]-
1,5,6-Trideoxy-4-O-β-D-glucopyranosyl-5-(hydroxymethyl)-1-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-D-chiro-inositol
Validamycin A
Validacin
Cepex 10SL
Jinggangmycin A
Jinggangmycin
Validamycin
Jinggang
Jinganmycin A
Identifiers:
SMILES:
OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI:
InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1
Key Properties
Melting Point
130-135 °C (decomp)
CAS Common Chemistry
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 | 497.49 g/mol | CAS Common Chemistry |
| 497.494 g/mol | RDKit | |
| 497.2108401799998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Validamycin | CAS Common Chemistry |
| Canonical SMILES | OCC1=CC(NC2CC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JARYYMUOCXVXNK-CSLFJTBJSA-N | CAS Common Chemistry |
| Melting Point | 130-135 °C (decomp) | CAS Common Chemistry |
| Name | Validamycin A | CAS Common Chemistry |
| Validamycin | CAS Common Chemistry | |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 253.01999999999995 Ų | RDKit |
| LogP | -6.752699999999988 | RDKit |
| Molar Refractivity | 109.74750000000002 | RDKit |
