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Molecule
Oleandrin
CAS: 465-16-7 · C32H48O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 465-16-7
- Molecular Formula
- C32H48O9
- Molecular Mass
- 576.73 g/mol
Identifiers
CAS Registry Number
465-16-7
SMILES
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O
InChI Key
JLPDBLFIVFSOCC-XYXFTTADSA-N
InChI
InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1
Names and Synonyms
- Oleandrin Common Name
- Card-20(22)-enolide, 16-(acetyloxy)-3-[(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)oxy]-14-hydroxy-, (3β,5β,16β)- Synonym
- Oleandrin Synonym
- (3β,5β,16β)-16-(Acetyloxy)-3-[(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide Synonym
- Corrigen Synonym
- Foliandrin Synonym
- Folinerin Synonym
- Oleandrine Synonym
- Neriol Synonym
- Neriostene Synonym
- Neriolin Synonym
- Oleandrigenin 3-O-α-L-oleandroside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 576.73 g/mol | CAS Common Chemistry |
| 576.7270000000004 g/mol | RDKit | |
| 576.727 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oleandrin | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC(=C1)C2C(OC(=O)C)CC3(O)C4CCC5CC(OC6OC(C)C(O)C(OC)C6)CCC5(C)C4CCC23C | CAS Common Chemistry |
| InChI | InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JLPDBLFIVFSOCC-XYXFTTADSA-N | CAS Common Chemistry |
| Melting Point | 250 °C | CAS Common Chemistry |
| Name | Oleandrin | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 120.75000000000001 Ų | RDKit |
| 120.75 Ų | RDKit | |
| LogP | 3.681000000000003 | RDKit |
| 3.681 | RDKit | |
| Molar Refractivity | 147.28459999999987 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 576.3298331159998 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 |
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200 ppm
180
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40
20
0 ppm
| 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 = 576.73 g/mol. Edit any field — others recompute live.
