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| CAS No.: | 65995-63-3 |
|---|---|
| Name: | Punicalagin |
| Molecular Structure: | |
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| Formula: | C48H28O30 |
| Molecular Weight: | 1084.72 |
| Synonyms: | D-Glucose,cyclic4,6-[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)]-;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]; |
| Density: | 2.076 g/cm3 |
| Appearance: | White crystalline powder |
| Safety: | 24/25 |
| PSA: | 518.76000 |
| LogP: | 1.95860 |
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Chemistry
Following is the structure of Punicalagin (CAS NO.65995-63-3):
Empirical Formula: C48H28O30
Molecular Weight: 1084.7179
Index of Refraction: 1.893
Molar Refractivity: 241.72 cm3
Molar Volume: 522.3 cm3
Density: 2.076 g/cm3
Surface Tension: 151.3 dyne/cm
Canonical SMILES: C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)
OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O
InChI: InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2
InChIKey: ZJVUMAFASBFUBG-UHFFFAOYSA-N
Specification
Punicalagin , its cas register number 65995-63-3. It also can be called 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))- .