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Neoandrographolide
CAS: 27215-14-1 | C26H40O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27215-14-1
Molecular Formula:
C26H40O8
Molecular Mass:
480.60 g/mol
Names and Synonyms:
Neoandrographolide
Neoandrographolide
2(5H)-Furanone, 3-[2-[(1R,4aS,5R,8aS)-5-[(β-D-glucopyranosyloxy)methyl]decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-
5β,9βH,10α-Labda-8(20),13-dien-16-oic acid, 18-(glucosyloxy)-15-hydroxy-, γ-lactone
2(5H)-Furanone, 3-[2-[5-[(β-D-glucopyranosyloxy)methyl]decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-, [1R-(1α,4aβ,5α,8aα)]-
3-[2-[(1R,4aS,5R,8aS)-5-[(β-D-Glucopyranosyloxy)methyl]decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-2(5H)-furanone
Neoandrographiside
Identifiers:
SMILES:
C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O
InChI:
InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1
Key Properties
Melting Point
174.0-174.5 °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 | 480.60 g/mol | CAS Common Chemistry |
| 480.5980000000004 g/mol | RDKit | |
| 480.27231823999995 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC=C1CCC2C(=C)CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)CCCC23C | CAS Common Chemistry |
| InChI | InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YGCYRQKJYWQXHG-RDNQFMDVSA-N | CAS Common Chemistry |
| Melting Point | 174.0-174.5 °C | CAS Common Chemistry |
| Name | Neoandrographolide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 125.68 Ų | RDKit |
| LogP | 1.8451999999999993 | RDKit |
| Molar Refractivity | 123.41420000000006 | RDKit |
