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Molecule
Validamycin
CAS: 37248-47-8 · C20H35NO13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37248-47-8
- Molecular Formula
- C20H35NO13
- Molecular Mass
- 497.49 g/mol
Identifiers
CAS Registry Number
37248-47-8
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 Key
JARYYMUOCXVXNK-CSLFJTBJSA-N
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
Names and Synonyms
- Validamycin Common Name
- 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]- Synonym
- 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)]- Synonym
- 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 Synonym
- Validamycin A Synonym
- Validacin Synonym
- Cepex 10SL Synonym
- Jinggangmycin A Synonym
- Jinggangmycin Synonym
- Validamycin Synonym
- Jinggang Synonym
- Jinganmycin A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 497.49 g/mol | CAS Common Chemistry |
| 497.494 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 |
| 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 |
| 253.02 Ų | RDKit | |
| LogP | -6.752699999999988 | RDKit |
| -6.7527 | RDKit | |
| Molar Refractivity | 109.74750000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 497.2108401799998 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 = 497.49 g/mol. Edit any field — others recompute live.
