The Picroside II with the cas registry number of 39012-20-9 belongs to the product categories of Miscellaneous Natural Products; Iridoids. Its EINECS registry number is 254-247-6. This chemical's molecular formula is C23H28O13 and formula weight is 512.46. It is also known as Amphicoside II and Vanilloyl catalpol. What's more, both its IUPAC name and systematic name are the same which is called 2-(Hexopyranosyloxy)-1alpha-(hydroxymethyl)-1alpha,1beta,2,5alpha,6,6alpha-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxy-3-methoxybenzoate.
Physical properties about this chemical are: (1)ACD/LogP: -2.50; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2.5; (4)ACD/LogD (pH 7.4): -2.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.03; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 13; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 131.13 Å2; (13)Index of Refraction: 1.681; (14)Molar Refractivity: 116.76 cm3; (15)Molar Volume: 308.4 cm3; (16)Surface Tension: 92.2 dyne/cm; (17)Density: 1.66 g/cm3; (18)Flash Point: 267.9 °C; (19)Enthalpy of Vaporization: 119.18 kJ/mol; (20)Boiling Point: 780.8 °C at 760 mmHg; (21)Vapour Pressure: 1.13E-25 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O;
(2)InChI: InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3;
(3)InChIKey: AKNILCMFRRDTEY-UHFFFAOYSA-N.
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