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Molecule
Punicalagin
CAS: 65995-63-3 · C48H28O30
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65995-63-3
- Molecular Formula
- C48H28O30
- Molecular Mass
- 1084.72 g/mol
Identifiers
CAS Registry Number
65995-63-3
SMILES
O=CC1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C1OC(=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
SKNLUADAGHCXKF-UHFFFAOYSA-N
InChI
InChI=1S/C48H28O30/c49-5-16-40(76-46(70)9-3-13(52)28(56)32(60)18(9)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)7-1-11(50)29(57)33(61)19(7)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)20-10(45(69)75-39)4-14(53)30(58)34(20)62/h1-5,15-16,39-40,50-66H,6H2
Names and Synonyms
- Punicalagin 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]] cyclic 2,3-[(1S)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate] Synonym
- D-Glucose, cyclic 4,6-[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]] cyclic 2,3-(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate), [2(S),4(S,S)]- 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
- Dibenzo[f,h][1,4]dioxecin, D-glucose deriv. Synonym
- Punicalagin Synonym
- D-Glucose, cyclic 4,6-[(S,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]] cyclic 2,3-[(S)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1084.72 g/mol | CAS Common Chemistry |
| 1084.7220000000002 g/mol | RDKit | |
| 1084.722 g/mol | RDKit | |
| Canonical SMILES | O=CC1OC(=O)C2=CC(O)=C(O)C(O)=C2C3=C(O)C(O)=C(O)C=C3C(=O)OC1C4OC(=O)C5=CC(O)=C(O)C(O)=C5C6=C(O)C(O)=C7OC(=O)C=8C(=C(O)C(O)=C9OC(=O)C6=C7C98)C%10=C(O)C(O)=C(O)C=C%10C(=O)OCC4O | CAS Common Chemistry |
| InChI | InChI=1S/C48H28O30/c49-5-16-40(76-46(70)9-3-13(52)28(56)32(60)18(9)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)7-1-11(50)29(57)33(61)19(7)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)20-10(45(69)75-39)4-14(53)30(58)34(20)62/h1-5,15-16,39-40,50-66H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SKNLUADAGHCXKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Punicalagin | CAS Common Chemistry |
| Heavy Atom Count | 78 | RDKit |
| Hydrogen Bond Acceptors | 30 | RDKit |
| Hydrogen Bond Donors | 17 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 526.6 Ų | RDKit |
| 518.78 Ų | chempirical lib | |
| LogP | 1.8012000000000037 | RDKit |
| 1.8012 | RDKit | |
| Molar Refractivity | 246.56860000000006 cm³/mol | RDKit |
| Ring Count | 10 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1042 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 1084.0665394960001 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 = 1084.72 g/mol. Edit any field — others recompute live.
