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Isoacteoside
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Name

Isoacteoside

 EINECS N/A
CAS No. 61303-13-7 Density 1.6 g/cm3
PSA 245.29000 LogP -1.01590
Solubility N/A Melting Point 220～230℃
Formula C29H36O15 Boiling Point 940.2 °C at 760 mmHg
Molecular Weight 624.596 Flash Point 305.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 61303-13-7 (Isoacteoside) Hazard Symbols N/A
Synonyms

b-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl3-O-(6-deoxy-a-L-mannopyranosyl)-,6-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)-;Isoacteoside;Isoverbascoside;[(2R,3R,4S,5R,6R)-5-(3,4-Dihydroxyphenyl)-6-ethoxy-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;

Article Data 2

Isoacteoside Specification

The CAS register number of Isoacteoside is 61303-13-7. It also can be called as [(2R,3R,4S,5R,6R)-5-(3,4-Dihydroxyphenyl)-6-ethoxy-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate and the systematic name about this chemical is ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-2-C-(3,4-dihydroxyphenyl)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-β-D-glucopyranoside. The molecular formula about this chemical is C29H36O15 and the molecular weight is 624.59. This chemical is a phenylethanoid glycoside isolated from Indian paintbrush (Verbenaceae) Castilleja linariaefolia, it also can be found in other plants.

Physical properties about Isoacteoside are: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 3.11; (4)ACD/LogD (pH 7.4): 3.1; (5)ACD/BCF (pH 5.5): 134.96; (6)ACD/BCF (pH 7.4): 133.36; (7)ACD/KOC (pH 5.5): 1164.41; (8)ACD/KOC (pH 7.4): 1150.65; (9)#H bond acceptors: 15; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 146.29Å2; (13)Index of Refraction: 1.689; (14)Molar Refractivity: 148.43 cm3; (15)Molar Volume: 388.3 cm3; (16)Polarizability: 58.84x10-24cm3; (17)Surface Tension: 96.7 dyne/cm; (18)Enthalpy of Vaporization: 143.32 kJ/mol; (19)Boiling Point: 940.2 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC[C@H]3O[C@@H](OCC)[C@@](O)(c1ccc(O)c(O)c1)[C@@H](O[C@@H]2O[C@H]([C@H](O)[C@@H](O)[C@H]2O)C)[C@@H]3O)\C=C\c4ccc(O)c(O)c4
(2)InChI: InChI=1/C29H36O15/c1-3-40-28-29(39,15-6-8-17(31)19(33)11-15)26(44-27-25(38)24(37)22(35)13(2)42-27)23(36)20(43-28)12-41-21(34)9-5-14-4-7-16(30)18(32)10-14/h4-11,13,20,22-28,30-33,35-39H,3,12H2,1-2H3/b9-5+/t13-,20+,22-,23+,24+,25+,26-,27-,28+,29+/m0/s1
(3)InChIKey: BYCHRKNAQYPJPR-DAZOONRXBJ
(4)Std. InChI: InChI=1S/C29H36O15/c1-3-40-28-29(39,15-6-8-17(31)19(33)11-15)26(44-27-25(38)24(37)22(35)13(2)42-27)23(36)20(43-28)12-41-21(34)9-5-14-4-7-16(30)18(32)10-14/h4-11,13,20,22-28,30-33,35-39H,3,12H2,1-2H3/b9-5+/t13-,20+,22-,23+,24+,25+,26-,27-,28+,29+/m0/s1
(5)Std. InChIKey: BYCHRKNAQYPJPR-DAZOONRXSA-N

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