-
Name
CORILAGIN
- EINECS
- CAS No. 23094-69-1
- Article Data10
- CAS DataBase
- Density 2.17g/cm3
- Solubility
- Melting Point >200°C dec
- Formula C27H22O18
- Boiling Point 1297.4°Cat760mmHg
- Molecular Weight 634.461
- Flash Point 426.3°C
- Transport Information
- Appearance Off-White Solid
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Corilagin(6CI,7CI);Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxydiphenate)1-gallate, b-D- (8CI);b-D-Glucopyranose, cyclic3,6-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate)1-(3,4,5-trihydroxybenzoate), (R)-;8,12-Methano-10H-dibenzo[j,l][1,4,8]trioxacyclotetradecin, b-D-glucopyranose deriv.;
- PSA 310.66000
- LogP -0.29650
Corilagin Specification
The Corilagin with cas registry number of 23094-69-1, belongs to the following product categories: (1)Miscellaneous Natural Products; (2)Carbohydrates & Derivatives. Its systematic name is 1,2,3,11,16,17,18,19-octahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10H-8,12-methanodibenzo[j,l][1,4,8]trioxacyclotetradecin-10-yl 3,4,5-trihydroxybenzoate.
Physical properties about this chemical are: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/LogD (pH 7.4): 2.04; (5)ACD/BCF (pH 5.5): 35.16; (6)ACD/BCF (pH 7.4): 17.81; (7)ACD/KOC (pH 5.5): 443.41; (8)ACD/KOC (pH 7.4): 224.62; (9)#H bond acceptors: 18; (10)#H bond donors: 11; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 189.66 Å2; (13)Index of Refraction: 1.88; (14)Molar Refractivity: 137.78 cm3; (15)Molar Volume: 300.6 cm3; (16)Polarizability: 54.62×10-24cm3; (17)Surface Tension: 183.7 dyne/cm; (18)Enthalpy of Vaporization: 200.83 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C4OCC5OC(OC(=O)c1cc(O)c(O)c(O)c1)C(O)C(OC(=O)c2c(c(O)c(O)c(O)c2)c3c(O)c(O)c(O)cc34)C5O;
(2)InChI:InChI=1/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2;
(3)InChIKey:TUSDEZXZIZRFGC-UHFFFAOYAV;
(4)Std. InChI:InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2;
(5)Std. InChIKey:TUSDEZXZIZRFGC-UHFFFAOYSA-N
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