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Molecule
Gambogic Acid
CAS: 2752-65-0 · C38H44O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2752-65-0
- Molecular Formula
- C38H44O8
- Molecular Mass
- 628.76 g/mol
Identifiers
CAS Registry Number
2752-65-0
SMILES
CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O
InChI Key
GEZHEQNLKAOMCA-RRZNCOCZSA-N
InChI
InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1
Names and Synonyms
- Gambogic Acid Common Name
- 2-Butenoic acid, 2-methyl-4-[(1R,3aS,5S,11R,14aS)-3a,4,5,7-tetrahydro-8-hydroxy-3,3,11-trimethyl-13-(3-methyl-2-buten-1-yl)-11-(4-methyl-3-penten-1-yl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, (2Z)- Synonym
- 1,5-Methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-1-crotonic acid, 3a,4,5,7-tetrahydro-8-hydroxy-α,3,3,11-tetramethyl-13-(3-methyl-2-butenyl)-11-(4-methyl-3-pentenyl)-7,15-dioxo-, (Z)- Synonym
- Gambogic acid Synonym
- 2-Butenoic acid, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11-trimethyl-13-(3-methyl-2-butenyl)-11-(4-methyl-3-pentenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, [1R-[1α,1(Z),3aβ,5α,11β,14aS*]]- Synonym
- 2-Butenoic acid, 2-methyl-4-[(1R,3aS,5S,11R,14aS)-3a,4,5,7-tetrahydro-8-hydroxy-3,3,11-trimethyl-13-(3-methyl-2-butenyl)-11-(4-methyl-3-pentenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, (2Z)- Synonym
- (2Z)-2-Methyl-4-[(1R,3aS,5S,11R,14aS)-3a,4,5,7-tetrahydro-8-hydroxy-3,3,11-trimethyl-13-(3-methyl-2-buten-1-yl)-11-(4-methyl-3-penten-1-yl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-butenoic acid Synonym
- β-Guttiferin Synonym
- R-Gambogic acid Synonym
- (-)-Gambogic acid Synonym
- UI1907 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 628.76 g/mol | CAS Common Chemistry |
| 628.7620000000004 g/mol | RDKit | |
| 628.762 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Gambogic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)CCC=C(C)C)C2=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GEZHEQNLKAOMCA-RRZNCOCZSA-N | CAS Common Chemistry |
| Melting Point | 78-90 °C | CAS Common Chemistry |
| Name | Gambogic acid | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 119.36000000000001 Ų | RDKit |
| 119.36 Ų | RDKit | |
| LogP | 7.239300000000007 | RDKit |
| 7.2393 | RDKit | |
| 7.52 | chempirical lib | |
| Molar Refractivity | 174.25509999999957 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 628.303618368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 628.76 g/mol. Edit any field — others recompute live.
