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Molecule
Deoxyandrographolide
CAS: 4176-97-0 · C20H30O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4176-97-0
- Molecular Formula
- C20H30O4
- Molecular Mass
- 334.46 g/mol
Identifiers
CAS Registry Number
4176-97-0
SMILES
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O
InChI Key
GVRNTWSGBWPJGS-YSDSKTICSA-N
InChI
InChI=1S/C20H30O4/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/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1
Names and Synonyms
- Deoxyandrographolide Common Name
- 2(5H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]- Synonym
- 5β,9βH,10α-Labda-8(20),13-dien-16-oic acid, 3α,15,18-trihydroxy-, γ-lactone Synonym
- 2(5H)-Furanone, 3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-, [1R-(1α,4aβ,5α,6α,8aα)]- Synonym
- 3-[2-[(1R,4aS,5R,6R,8aS)-Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-2(5H)-furanone Synonym
- Deoxyandrographolide Synonym
- 14-Deoxyandrographolide Synonym
- NP 011179 Synonym
- AD 04130-4 Synonym
- 12,13-Dehydro,14-deoxyandrographolide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.46 g/mol | CAS Common Chemistry |
| 334.4560000000001 g/mol | RDKit | |
| 334.456 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC=C1CCC2C(=C)CCC3C(C)(CO)C(O)CCC23C | CAS Common Chemistry |
| InChI | InChI=1S/C20H30O4/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/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GVRNTWSGBWPJGS-YSDSKTICSA-N | CAS Common Chemistry |
| Melting Point | 170-172 °C | CAS Common Chemistry |
| Name | Deoxyandrographolide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.75999999999999 Ų | RDKit |
| 66.76 Ų | RDKit | |
| LogP | 2.9918000000000013 | RDKit |
| 2.9918 | RDKit | |
| Molar Refractivity | 92.17060000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 334.21440943999994 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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20
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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 = 334.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H30O4.
