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Typhaneoside
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Name

Typhaneoside

 EINECS N/A
CAS No. 104472-68-6 Density 1.731 g/cm3
PSA 317.35000 LogP -2.53230
Solubility N/A Melting Point N/A
Formula C34H42O20 Boiling Point 1064.994 °C at 760 mmHg
Molecular Weight 770.695 Flash Point 332.616 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 104472-68-6 (Typhaneoside) Hazard Symbols N/A
Synonyms

Isorhamnetin3-O-(2'',6''-di-O-a-L-rhamnopyranosyl)-b-D-glucopyranoside;Isorhamnetin 3-O-2G-rhamnosylrutinoside;Typhaneoside;3-((O-6-Deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one;

 

Typhaneoside Specification

The IUPAC name of Typhaneoside is 3-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one. With the CAS registry number 104472-68-6, it is also named as Isorhamnetin 3-O-2G-rhamnosylrutinoside. In addition, its molecular formula is C34H42O20 and molecular weight is 770.68.

The other characteristics of Typhaneoside can be summarized as: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 0.72; (5)ACD/BCF (pH 5.5): 25.46; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 333.71; (8)ACD/KOC (pH 7.4): 11.68; (9)#H bond acceptors: 20; (10)#H bond donors: 11; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 192.44 Å2; (13)Index of Refraction: 1.716; (14)Molar Refractivity: 175.19 cm3; (15)Molar Volume: 445.3 cm3; (16)Polarizability: 69.45×10-24cm3; (17)Surface Tension: 108.3 dyne/cm; (18)Density: 1.73 g/cm3; (19)Flash Point: 332.6 °C; (20)Enthalpy of Vaporization: 163.45 kJ/mol; (21)Boiling Point: 1065 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C5c6c(O)cc(O)cc6O/C(c1ccc(O)c(OC)c1)=C5/OC4O[C@H](CO[C@@H]2O[C@H]([C@H](O)[C@@H](O)[C@H]2O)C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O
(2)InChI: InChI=1/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,31+,32+,33-,34/m0/s1
(3)InChIKey: POMAQDQEVHXLGT-QQVXUORWBE
(4)Std. InChI: InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,31+,32+,33-,34/m0/s1
(5)Std. InChIKey: POMAQDQEVHXLGT-QQVXUORWSA-N

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