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7374-79-0

Basic Information
CAS No.: 7374-79-0
Name: ELEUTHEROSIDE E1
Article Data: 1
Molecular Structure:
Molecular Structure of 7374-79-0 (ELEUTHEROSIDE E1)
Formula: C28H36O13
Molecular Weight: 580.586
Synonyms: AcanthosideB (7CI);Glucopyranoside,2,6-dimethoxy-4-[tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl,b-D- (8CI);b-D-Glucopyranoside,2,6-dimethoxy-4-[tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl,[1S-(1a,3aa,4a,6aa)]-;(+)-Syringaresinol 4'-O-b-glucopyranoside;(+)-Syringaresinol O-b-D-glucopyranoside;(+)-Syringaresinol b-D-glucopyranoside;(+)-Syringaresinol b-D-glucoside;
Density: 1.399 g/cm3
Melting Point: 182-183 °C
Boiling Point: 778.5 °C at 760 mmHg
Flash Point: 424.6 °C
Appearance: White powder
PSA: 174.99000
LogP: 0.68050
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Specification

The IUPAC name of Eleutheroside E1 is (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol. With the CAS registry number 7374-79-0, it is also named as Acanthoside B. The product's category is Herb Ingredients. In addition, its molecular formula is C28H36O13 and molecular weight is 580.58.

The other characteristics of Eleutheroside E1 can be summarized as: (1)ACD/LogP: -1.60; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.6; (4)ACD/LogD (pH 7.4): -1.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.2; (8)ACD/KOC (pH 7.4): 3.19; (9)#H bond acceptors: 13; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 119.99 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 142.12 cm3; (15)Molar Volume: 414.9 cm3; (16)Polarizability: 56.34×10-24cm3; (17)Surface Tension: 56.2 dyne/cm; (18)Enthalpy of Vaporization: 118.84 kJ/mol; (19)Vapour Pressure: 1.63E-25 mmHg at 25 °C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O(c1c(OC)cc(cc1OC)[C@H]3OC[C@@H]2[C@H](OC[C@@H]23)c4cc(OC)c(O)c(OC)c4)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO;
(2)InChI: InChI=1/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1;
(3)InChIKey: WEKCEGQSIIQPAQ-IRBNZIFYBM;
(4)Std. InChI: InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1;
(5)Std. InChIKey: WEKCEGQSIIQPAQ-IRBNZIFYSA-N