CAS No.56725-99-6,Icariside I Suppliers

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Basic Information

Molecular Structure:
CAS No.:	56725-99-6
Name:	Icariside I
Article Data:	7

Formula:	C₂₇H₃₀O₁₁
Molecular Weight:	530.529
Synonyms:	Icariside I;3,5,7-Trihydroxy-4-methoxy-8-prenylflavone-3-O-alpha-L-rhamnopranoxide;Icariin I;3,5-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one;4H-1-Benzopyran-4-one, 3,5-dihydroxy-7-(beta-D-glucopyranosyloxy)-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-;
Density:	1.475 g/cm³
Melting Point:	252-253℃
Boiling Point:	801.329 °C at 760 mmHg
Flash Point:	267.751 °C
PSA:	179.28000
LogP:	1.56720

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Specification

The Baohuoside-1, with the CAS registry number 56725-99-6, is also known as 3,5-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4-oxo-4H-chromen-7-yl β-D-glucopyranoside. It belongs to the classification code of Mutation Data. This chemical's molecular formula is C₂₇H₃₀O₁₁ and molecular weight is 530.52. What's more, its IUPAC name is called 3,5-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Physical properties about Baohuoside-1 are: (1)ACD/LogP: 3.109; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 3.02; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 110.15; (6)ACD/BCF (pH 7.4): 6.85; (7)ACD/KOC (pH 5.5): 949.30; (8)ACD/KOC (pH 7.4): 59.06; (9)#H bond acceptors: 11; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 175.37 Å²; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 133.409 cm³; (15)Molar Volume: 359.519 cm³; (16)Polarizability: 52.887×10^-24cm³; (17)Surface Tension: 73.594 dyne/cm; (18)Density: 1.476 g/cm³; (19)Flash Point: 267.751 °C; (20)Enthalpy of Vaporization: 122.184 kJ/mol; (21)Boiling Point: 801.329 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C3c4c(O)cc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)c(c4O/C(c2ccc(OC)cc2)=C3/O)C\C=C(/C)C
(2) InChI: InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3/t18-,20-,22+,24-,27-/m1/s1
(3) InChIKey: IYCPMVXIUPYNHI-WPKKLUCLSA-N