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Molecule
Dehydroandrographolide
CAS: 134418-28-3 · C20H28O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134418-28-3
- Molecular Formula
- C20H28O4
- Molecular Mass
- 332.44 g/mol
Identifiers
CAS Registry Number
134418-28-3
SMILES
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]1C/C=C1C=COC1=O
InChI Key
YIIRVUDGRKEWBV-CZUXAOBFSA-N
InChI
InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3/b14-5+/t15-,16-,17+,19-,20-/m0/s1
Names and Synonyms
- Dehydroandrographolide Synonym
- 2(3H)-Furanone, 3-[2-[(1S,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]-, (3E)- Synonym
- 2(3H)-Furanone, 3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]-, [1R-[1α,2α,4aα,5β(E),8aβ]]- Synonym
- (3E)-3-[2-[(1S,4aS,5R,6R,8aS)-Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]-2(3H)-furanone Synonym
- Dehydroandrographolide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.44 g/mol | CAS Common Chemistry |
| 332.44000000000005 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=CC1=CCC2C(=C)CCC3C(C)(CO)C(O)CCC23C | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3/b14-5+/t15-,16-,17+,19-,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YIIRVUDGRKEWBV-CZUXAOBFSA-N | CAS Common Chemistry |
| Name | Dehydroandrographolide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.75999999999999 Ų | RDKit |
| 66.76 Ų | RDKit | |
| LogP | 3.115400000000002 | RDKit |
| 3.1154 | RDKit | |
| Molar Refractivity | 91.82660000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 332.19875937599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 332.44 g/mol. Edit any field — others recompute live.
