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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
Names and Synonyms:
Ganoderal A
Lanosta-7,9(11),24-trien-26-al, 3-oxo-, (24E)-
(24E)-3-Oxolanosta-7,9(11),24-trien-26-al
(+)-Ganoderal A
Ganoderal A
Identifiers:
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:
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
Key Properties
Melting Point
127-128 °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 | 436.68 g/mol | CAS Common Chemistry |
| 436.68000000000035 g/mol | RDKit | |
| 436.334130648 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 |
| Molar Refractivity | 132.17600000000004 | RDKit |
