CAS No.65995-64-4,punicalin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	65995-64-4
Name:	punicalin

Formula:	C₃₄H₂₂O₂₂
Molecular Weight:	782.52
Synonyms:	4,6-(S,S)-Gallagyl-D-glucose;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)), (4(S,S))-;
Density:	2.1±0.1 g/cm³
Boiling Point:	1559.6±65.0 °C at 760 mmHg
Flash Point:	484.7±27.8 °C
PSA:	385.24000
LogP:	0.01520

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Specification

The Punicalin, with the CAS registry number 65995-64-4, is also known as 4,6-(S,S)-Gallagyl-D-glucose. This chemical's molecular formula is C₃₄H₂₂O₂₂ and molecular weight is 782.52. What's more, its systematic name is (10S,11R,12R,15R)-3,4,5,11,12,13,21,22,23,26,27,38,39-Tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27 ,31,33,37-dodecaene-8,18,30,35-tetrone. Punicalin is an ellagitannin. It can be found in Punica granatum (pomegranate) or in the leaves of Terminalia catappa, a plant used to treat dermatitis and hepatitis. It is also reported in Combretum glutinosum, all three species being Myrtales, the two last being Combretaceae. It is a highly active carbonic anhydrase inhibitor.

Physical properties of Punicalin are: (1)ACD/LogP: 1.24±1.54; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -3.23; (4)ACD/LogD (pH 7.4): -5.15; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 22; (10)#H bond donors: 13; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 377.42 Å²; (13)Index of Refraction: 1.872; (14)Molar Refractivity: 171.4±0.3 cm³; (15)Molar Volume: 376.5±3.0 cm³; (16)Polarizability: 67.9±0.5×10^-24cm³; (17)Surface Tension: 146.2±3.0 dyne/cm; (18)Density: 2.1±0.1 g/cm³; (19)Flash Point: 484.7±27.8 °C; (20)Enthalpy of Vaporization: 253.9±3.0 kJ/mol; (21)Boiling Point: 1559.6±65.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±0.3 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c2c(c(c(c1O)O)O)-c3c4c5c6c(c(c(c(c6oc4=O)O)O)-c7c(cc(c(c7O)O)O)C(=O)O[C@@H]8[C@@H](COC2=O)OC([C@@H]([C@H]8O)O)O)c(=O)oc5c(c3O)O
(2)Std. InChI: InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1
(3)Std. InChIKey: IQHIEHIKNWLKFB-OBOTWMKHSA-N