Name: pectolinarin
SKU: 28978-02-1

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Basic Information

Molecular Structure:
CAS No.:	28978-02-1
Name:	pectolinarin
Article Data:	3

Formula:	C₂₉H₃₄O₁₅
Molecular Weight:	622.58
Synonyms:	Pectolinaroside (8CI);
Density:	1.61 g/cm³
Boiling Point:	896.449 °C at 760 mmHg
Flash Point:	292.444 °C
PSA:	227.20000
LogP:	-0.78670

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Specification

The Pectolinarin is an organic compound with the formula C₂₉H₃₄O₁₅. The systematic name of this chemical is 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside. With the CAS registry number 28978-02-1, it is also named as 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-.

Physical properties about Pectolinarin are: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): 9.3; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 160.67; (8)ACD/KOC (pH 7.4): 9.39; (9)#H bond acceptors: 15; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 146.29 Å²; (13)Index of Refraction: 1.682; (14)Molar Refractivity: 146.53 cm³; (15)Molar Volume: 386.6 cm³; (16)Polarizability: 58.09×10^-24cm³; (17)Surface Tension: 90.1 dyne/cm; (18)Density: 1.61 g/cm³; (19)Flash Point: 292.4 °C; (20)Enthalpy of Vaporization: 136.52 kJ/mol; (21)Boiling Point: 896.4 °C at 760 mmHg; (22)Vapour Pressure: 1.5E-34 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C(/Oc3cc(O[C@@H]2O[C@H](CO[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c(O)c34)c5ccc(OC)cc5
(2)InChI: InChI=1/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1
(3)InChIKey: DUXQKCCELUKXOE-CBBZIXHGBZ
(4)Std. InChI: InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1
(5)Std. InChIKey: DUXQKCCELUKXOE-CBBZIXHGSA-N