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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
Names and Synonyms:
Deoxyandrographolide
2(5H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-
5β,9βH,10α-Labda-8(20),13-dien-16-oic acid, 3α,15,18-trihydroxy-, γ-lactone
2(5H)-Furanone, 3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-, [1R-(1α,4aβ,5α,6α,8aα)]-
3-[2-[(1R,4aS,5R,6R,8aS)-Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-2(5H)-furanone
Deoxyandrographolide
14-Deoxyandrographolide
NP 011179
AD 04130-4
12,13-Dehydro,14-deoxyandrographolide
Identifiers:
SMILES:
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O
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
Key Properties
Melting Point
170-172 °C
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 | 334.46 g/mol | CAS Common Chemistry |
| 334.4560000000001 g/mol | RDKit | |
| 334.21440943999994 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 |
| LogP | 2.9918000000000013 | RDKit |
| Molar Refractivity | 92.17060000000004 | RDKit |
