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Molecule
Punicalin
CAS: 65995-64-4 · C34H22O22
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65995-64-4
- Molecular Formula
- C34H22O22
- Molecular Mass
- 782.53 g/mol
Identifiers
CAS Registry Number
65995-64-4
SMILES
O=CC(O)C(O)C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c(cc(O)c(O)c2O)C(=O)OCC1O
InChI Key
GXGFDWGVOITBNW-UHFFFAOYSA-N
InChI
InChI=1S/C34H22O22/c35-3-9(38)21(42)28-10(39)4-53-31(49)5-1-7(36)19(40)22(43)11(5)13-17-15-16-18(34(52)56-29(15)26(47)24(13)45)14(25(46)27(48)30(16)55-33(17)51)12-6(32(50)54-28)2-8(37)20(41)23(12)44/h1-3,9-10,21,28,36-48H,4H2
Names and Synonyms
- Punicalin Synonym
- D-Glucose, cyclic 4,6-[(2S,2′S)-2,2′-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo[1]benzopyrano[5,4,3-cde][1]benzopyran-1,6-diyl)bis[3,4,5-trihydroxybenzoate]] Synonym
- 2,20,1,23-(Epoxy[2]propene[1,2]diyl[3]ylidene)-11H,15H-tribenzo[g,i,q][1,5,12]trioxacyclononadecin, D-glucose deriv. Synonym
- [1]Benzopyrano[5,4,3-cde][1]benzopyran, D-glucose deriv. Synonym
- Punicalin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 782.53 g/mol | CAS Common Chemistry |
| 782.5280000000002 g/mol | RDKit | |
| 782.528 g/mol | RDKit | |
| Canonical SMILES | O=CC(O)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C3=C(O)C(O)=C4OC(=O)C=5C(=C(O)C(O)=C6OC(=O)C3=C4C65)C7=C(O)C(O)=C(O)C=C7C(=O)OCC1O | CAS Common Chemistry |
| InChI | InChI=1S/C34H22O22/c35-3-9(38)21(42)28-10(39)4-53-31(49)5-1-7(36)19(40)22(43)11(5)13-17-15-16-18(34(52)56-29(15)26(47)24(13)45)14(25(46)27(48)30(16)55-33(17)51)12-6(32(50)54-28)2-8(37)20(41)23(12)44/h1-3,9-10,21,28,36-48H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GXGFDWGVOITBNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Punicalin | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 22 | RDKit |
| Hydrogen Bond Donors | 13 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 393.08000000000004 Ų | RDKit |
| 393.08 Ų | RDKit | |
| 385.26 Ų | chempirical lib | |
| LogP | -0.142200000000001 | RDKit |
| -0.1422 | RDKit | |
| Molar Refractivity | 178.30840000000006 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1471 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 782.060272344 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 782.53 g/mol. Edit any field — others recompute live.
