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Molecule
Oridonin
CAS: 28957-04-2 · C20H28O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28957-04-2
- Molecular Formula
- C20H28O6
- Molecular Mass
- 364.44 g/mol
Identifiers
CAS Registry Number
28957-04-2
SMILES
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChI Key
SDHTXBWLVGWJFT-XKCURVIJSA-N
InChI
InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1
Names and Synonyms
- Oridonin Common Name
- Kaur-16-en-15-one, 7,20-epoxy-1,6,7,14-tetrahydroxy-, (1α,6β,7α,14R)- Synonym
- Kaur-16-en-15-one, 7α,20-epoxy-1α,6β,7,14-tetrahydroxy-, (14R)- Synonym
- Oridonin Synonym
- 6,11b-(Epoxymethano)-6a,9-methano-1H-cyclohepta[a]naphthalene, kaur-16-en-15-one deriv. Synonym
- (1α,6β,7α,14R)-7,20-Epoxy-1,6,7,14-tetrahydroxykaur-16-en-15-one Synonym
- Isodonol Synonym
- NSC 250682 Synonym
- Oridonine Synonym
- (-)-Oridonin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.44 g/mol | CAS Common Chemistry |
| 364.4380000000001 g/mol | RDKit | |
| 364.438 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=C)C2CCC3C1(C2O)C4(O)OCC53C(O)CCC(C)(C)C5C4O | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SDHTXBWLVGWJFT-XKCURVIJSA-N | CAS Common Chemistry |
| Melting Point | 248-250 °C | CAS Common Chemistry |
| Name | Oridonin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.22000000000001 Ų | RDKit |
| 107.22 Ų | RDKit | |
| LogP | 0.3755999999999991 | RDKit |
| 0.3756 | RDKit | |
| Molar Refractivity | 90.65420000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.85 | RDKit |
| Exact Mass | 364.188588616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 364.44 g/mol. Edit any field — others recompute live.
