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Molecule
Ponicidin
CAS: 52617-37-5 · C20H26O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52617-37-5
- Molecular Formula
- C20H26O6
- Molecular Mass
- 362.42 g/mol
Identifiers
CAS Registry Number
52617-37-5
SMILES
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@]2(O)[C@@H](O)[C@@H]2C(C)(C)CC[C@H](O)C52[C@@H]3CC[C@@H]14
InChI Key
WHRDRHNMTIXZNY-AMOJAPPFSA-N
InChI
InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15-,16-,18?,19-,20+/m0/s1
Names and Synonyms
- Ponicidin Synonym
- Kaur-16-en-15-one, 7,20:14,20-diepoxy-1,6,7-trihydroxy-, (1α,6β,7α,14S,20S)- Synonym
- Ponicidin Synonym
- 4,1,5,8-[1]Propanyl[3]ylidyne-1H,6aH,8H-oxocino[3,2-j][2]benzopyran, kaur-16-en-15-one deriv. Synonym
- (1α,6β,7α,14S,20S)-7,20:14,20-Diepoxy-1,6,7-trihydroxykaur-16-en-15-one Synonym
- Rubescensin B Synonym
- Rubescensine B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.42 g/mol | CAS Common Chemistry |
| 362.42200000000014 g/mol | RDKit | |
| 362.422 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=C)C2CCC3C14C2OC5OC4(O)C(O)C6C(C)(C)CCC(O)C536 | CAS Common Chemistry |
| InChI | InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15-,16-,18?,19-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WHRDRHNMTIXZNY-AMOJAPPFSA-N | CAS Common Chemistry |
| Melting Point | 239-242 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Ponicidin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 96.22000000000001 Ų | RDKit |
| 96.22 Ų | RDKit | |
| LogP | 0.7395999999999987 | RDKit |
| 0.7396 | RDKit | |
| Molar Refractivity | 88.44140000000003 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.85 | RDKit |
| Exact Mass | 362.172938552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 362.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H26O6.
