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Punicalagin - technical

CAT: 0926-FP33682-02Size: 5 gDry Ice: NoHazardous: No
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
65995-63-3
MDL Number
MFCD09838017
Smiles
C1[C@@H]2[C@H] ([C@H]3[C@H] (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
Molecular Formula
C48H28O30
Molecular Weight
1,084.72 g/mol
Controlled
No

Chemical Information

Punicalagin

punicalagin has been reported in Punica granatum and Terminalia chebula with data available.

CAS Number65995-63-3
PubChem CID16129719
IUPAC Name3,4,5,16,17,18-hexahydroxy-8,13-dioxo-11-(3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl)-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde
Molecular FormulaC48H28O30
Molecular Weight1084.7
XLogP1.5
Topological Polar Surface Area519
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count30
Rotatable Bond Count2
Heavy Atom Count78
Formal Charge0
Complexity2360
SMILES
C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C8C(OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)C=O)O
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
InChIKey
SKNLUADAGHCXKF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Punicalagin
CAS: 65995-63-3
CID: 16129719
Formula: C48H28O30
MW: 1084.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1084.7
XLogP31.5
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count30
Rotatable Bond Count2
Exact Mass1084.06653947
Monoisotopic Mass1084.06653947
Topological Polar Surface Area519 Ų
Heavy Atom Count78
Formal Charge0
Complexity2360
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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