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Ganoderic Acid
CAS: 81907-62-2 | C30H44O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81907-62-2
Molecular Formula:
C30H44O7
Molecular Mass:
516.68 g/mol
Names and Synonyms:
Ganoderic Acid
Lanost-8-en-26-oic acid, 7,15-dihydroxy-3,11,23-trioxo-, (7β,15α,25R)-
(7β,15α,25R)-7,15-Dihydroxy-3,11,23-trioxolanost-8-en-26-oic acid
Ganoderic acid A
Identifiers:
SMILES:
C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
InChI:
InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,23+,28+,29-,30+/m1/s1
Key Properties
Melting Point
118-123 °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 | 516.68 g/mol | CAS Common Chemistry |
| 516.6750000000004 g/mol | RDKit | |
| 516.3087037479999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ganoderic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C)CC(=O)CC(C)C1CC(O)C2(C3=C(C(=O)CC12C)C4(C)CCC(=O)C(C)(C)C4CC3O)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,23+,28+,29-,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DYOKDAQBNHPJFD-JNTBEZBXSA-N | CAS Common Chemistry |
| Melting Point | 118-123 °C | CAS Common Chemistry |
| Name | Ganoderic acid A | CAS Common Chemistry |
| Ganoderic acid | CAS Common Chemistry | |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 128.97 Ų | RDKit |
| LogP | 4.131500000000003 | RDKit |
| Molar Refractivity | 137.42540000000002 | RDKit |
