CAS No.64809-67-2,Neomangiferin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	64809-67-2
Name:	Neomangiferin

Formula:	C₂₅H₂₈O₁₆
Molecular Weight:	584.48
Synonyms:	(1S)-1,5-Anhydro-1-[7-(α-D-glucopyranosyloxy)-1,3,6-trihydroxy-9-oxo-9H-xanthen-2-yl]-D-glucitol;D-glucitol, 1,5-anhydro-1-C-[7-(β-D-glucopyranosyloxy)-1,3,6-trihydroxy-9-oxo-9H-xanthen-2-yl]-, (1S)-;
Density:	1.839 g/cm³
Boiling Point:	1026.377 °C at 760 mmHg
Flash Point:	343.913 °C
PSA:	280.43000
LogP:	-3.24340

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Specification

The Neomangiferin, with the CAS registry number 64809-67-2, is also known as 2-beta-D-Glucopyranosyl-7-(b-D-glucopyranosyloxy)-1,3,6-trihydroxy-9H-xanthen-9-one. It belongs to the product category of The Group of Anemarrhenae. This chemical's molecular formula is C₂₅H₂₈O₁₆ and molecular weight is 584.48. What's more, its systematic name is called (1S)-1,5-Anhydro-1-[7-(α-D-glucopyranosyloxy)-1,3,6-trihydroxy-9-oxo-9H-xanthen-2-yl]-D-glucitol.

Physical properties about Neomangiferin are: (1)ACD/LogP: -2.37; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2.48; (4)ACD/LogD (pH 7.4): -4.82; (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: 16; (10)#H bond donors: 11; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 276.52 Å²; (13)Index of Refraction: 1.76; (14)Molar Refractivity: 130.739 cm³; (15)Molar Volume: 317.761 cm³; (16)Polarizability: 51.829×10^-24cm³; (17)Surface Tension: 119.52 dyne/cm; (18)Density: 1.839 g/cm³; (19)Flash Point: 343.913 °C; (20)Enthalpy of Vaporization: 157.106 kJ/mol; (21)Boiling Point: 1026.377 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1c2c(cc(c1OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)oc4cc(c(c(c4c2=O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
(2) InChI: InChI=1S/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)3-11-15(19(14)33)16(30)6-1-10(7(28)2-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2/t12-,13-,17-,18-,20+,21+,22-,23-,24+,25?/m1/s1
(3) InChIKey: VUWOVGXVRYBSGI-XMPZQDPLSA-N