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Ganoderenic Acid D
CAS: 100665-43-8 | C30H40O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100665-43-8
Molecular Formula:
C30H40O7
Molecular Mass:
512.64 g/mol
Names and Synonyms:
Ganoderenic Acid D
Lanosta-8,20(22)-dien-26-oic acid, 7-hydroxy-3,11,15,23-tetraoxo-, (7β,20E)-
(7β,20E)-7-Hydroxy-3,11,15,23-tetraoxolanosta-8,20(22)-dien-26-oic acid
Ganoderenic acid d
Identifiers:
SMILES:
CC(=CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O
InChI:
InChI=1S/C30H40O7/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/h10,16,18-19,21,32H,8-9,11-14H2,1-7H3,(H,36,37)
Key Properties
Melting Point
218-220 °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 | 512.64 g/mol | CAS Common Chemistry |
| 512.6430000000005 g/mol | RDKit | |
| 512.27740362 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C)CC(=O)C=C(C)C1CC(=O)C2(C3=C(C(=O)CC12C)C4(C)CCC(=O)C(C)(C)C4CC3O)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H40O7/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/h10,16,18-19,21,32H,8-9,11-14H2,1-7H3,(H,36,37) | CAS Common Chemistry |
| InChI Key | InChIKey=JGWQYLZHPPFHEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-220 °C | CAS Common Chemistry |
| Name | Ganoderenic acid d | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 125.80999999999999 Ų | RDKit |
| LogP | 4.259800000000005 | RDKit |
| Molar Refractivity | 136.4016 | RDKit |
