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Molecule
Ganoderic Acid B
CAS: 81907-61-1 · C30H44O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81907-61-1
- Molecular Formula
- C30H44O7
- Molecular Mass
- 516.68 g/mol
Identifiers
CAS Registry Number
81907-61-1
SMILES
C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
InChI Key
LWPLEHFGBRFRKI-NBCWKOIPSA-N
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/h15-16,18-19,21-22,32,34H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,22+,28+,29-,30+/m1/s1
Names and Synonyms
- Ganoderic Acid B Synonym
- Lanost-8-en-26-oic acid, 3,7-dihydroxy-11,15,23-trioxo-, (3β,7β,25R)- Synonym
- (3β,7β,25R)-3,7-Dihydroxy-11,15,23-trioxolanost-8-en-26-oic acid Synonym
- Ganoderic acid B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 516.68 g/mol | CAS Common Chemistry |
| 516.6750000000004 g/mol | RDKit | |
| 516.675 g/mol | RDKit | |
| 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/h15-16,18-19,21-22,32,34H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,22+,28+,29-,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LWPLEHFGBRFRKI-NBCWKOIPSA-N | CAS Common Chemistry |
| Name | Ganoderic acid B | 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 |
| 4.1315 | RDKit | |
| Molar Refractivity | 137.42540000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 516.3087037479999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 516.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H44O7.
