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Molecule
Ganoderal A
CAS: 104700-98-3 · C30H44O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104700-98-3
- Molecular Formula
- C30H44O2
- Molecular Mass
- 436.68 g/mol
Identifiers
CAS Registry Number
104700-98-3
SMILES
C/C(C=O)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChI Key
RHNFCIPJKSUUES-SPFFTVLFSA-N
InChI
InChI=1S/C30H44O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25H,8,10,12-13,15-18H2,1-7H3/b20-9+/t21-,22-,25+,28-,29-,30+/m1/s1
Names and Synonyms
- Ganoderal A Common Name
- Lanosta-7,9(11),24-trien-26-al, 3-oxo-, (24E)- Synonym
- (24E)-3-Oxolanosta-7,9(11),24-trien-26-al Synonym
- (+)-Ganoderal A Synonym
- Ganoderal A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 436.68 g/mol | CAS Common Chemistry |
| 436.68000000000035 g/mol | RDKit | |
| Canonical SMILES | O=CC(=CCCC(C)C1CCC2(C3=CCC4C(C(=O)CCC4(C3=CCC12C)C)(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H44O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25H,8,10,12-13,15-18H2,1-7H3/b20-9+/t21-,22-,25+,28-,29-,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RHNFCIPJKSUUES-SPFFTVLFSA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C | CAS Common Chemistry |
| Name | Ganoderal A | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 7.6423000000000085 | RDKit |
| 7.6423 | RDKit | |
| Molar Refractivity | 132.17600000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7333 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 436.334130648 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 436.68 g/mol. Edit any field — others recompute live.
