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Molecule
Neoandrographolide
CAS: 27215-14-1 · C26H40O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27215-14-1
- Molecular Formula
- C26H40O8
- Molecular Mass
- 480.60 g/mol
Identifiers
CAS Registry Number
27215-14-1
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 Key
YGCYRQKJYWQXHG-RDNQFMDVSA-N
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
Names and Synonyms
- Neoandrographolide Common Name
- Neoandrographolide Synonym
- 2(5H)-Furanone, 3-[2-[(1R,4aS,5R,8aS)-5-[(β-D-glucopyranosyloxy)methyl]decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]- Synonym
- 5β,9βH,10α-Labda-8(20),13-dien-16-oic acid, 18-(glucosyloxy)-15-hydroxy-, γ-lactone Synonym
- 2(5H)-Furanone, 3-[2-[5-[(β-D-glucopyranosyloxy)methyl]decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-, [1R-(1α,4aβ,5α,8aα)]- Synonym
- 3-[2-[(1R,4aS,5R,8aS)-5-[(β-D-Glucopyranosyloxy)methyl]decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-2(5H)-furanone Synonym
- Neoandrographiside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.60 g/mol | CAS Common Chemistry |
| 480.5980000000004 g/mol | RDKit | |
| 480.598 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 |
| 1.8452 | RDKit | |
| Molar Refractivity | 123.41420000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8077 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 480.27231823999995 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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| 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 = 480.60 g/mol. Edit any field — others recompute live.
