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Lanosta-8,20(22)-Dien-26-Oic Acid, 7,12-Dihydroxy-3,11,15,23-Tetraoxo-, (7Β,12Β,20E)-
CAS: 110241-23-1 | C30H40O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110241-23-1
Molecular Formula:
C30H40O8
Molecular Mass:
528.64 g/mol
Names and Synonyms:
Lanosta-8,20(22)-Dien-26-Oic Acid, 7,12-Dihydroxy-3,11,15,23-Tetraoxo-, (7Β,12Β,20E)-
Lanosta-8,20(22)-dien-26-oic acid, 7,12-dihydroxy-3,11,15,23-tetraoxo-, (7β,12β,20E)-
Ganoderenic acid E
Identifiers:
SMILES:
CC(=CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O
InChI:
InChI=1S/C30H40O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h10,15,17-19,25,32,36H,8-9,11-13H2,1-7H3,(H,37,38)
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 | 528.64 g/mol | CAS Common Chemistry |
| 528.6420000000004 g/mol | RDKit | |
| 528.2723182399999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C)CC(=O)C=C(C)C1CC(=O)C2(C3=C(C(=O)C(O)C12C)C4(C)CCC(=O)C(C)(C)C4CC3O)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H40O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h10,15,17-19,25,32,36H,8-9,11-13H2,1-7H3,(H,37,38) | CAS Common Chemistry |
| InChI Key | InChIKey=UFIFFDILGAASQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lanosta-8,20(22)-dien-26-oic acid, 7,12-dihydroxy-3,11,15,23-tetraoxo-, (7β,12β,20E)- | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 146.04 Ų | RDKit |
| LogP | 3.230600000000003 | RDKit |
| Molar Refractivity | 137.79139999999998 | RDKit |
