Harpagoside

The IUPAC name of Harpagoside is [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate. With the CAS registry number 19210-12-9, it is also named as [(1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate. The product's categories are Iridoids; HA -HTChemical Class; Herbal Drugs; Natural Compounds; Alphabetic; H; Nitric Oxide. In addition, its molecular formula is C₂₄H₃₀O₁₁ and molecular weight is 494.49.

The other characteristics of Harpagoside can be summarized as: (1)EINECS: 242-881-6; (2)ACD/LogP: -0.92; (3)# of Rule of 5 Violations: 2; (4)ACD/LogD (pH 5.5): -0.92; (5)ACD/LogD (pH 7.4): -0.92; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 7.55; (9)ACD/KOC (pH 7.4): 7.55; (10)#H bond acceptors: 11; (11)#H bond donors: 6; (12)#Freely Rotating Bonds: 13; (13)Index of Refraction: 1.659; (14)Molar Refractivity: 119.93 cm³; (15)Molar Volume: 324.8 cm³; (16)Surface Tension: 81.6 dyne/cm; (17)Density: 1.52 g/cm³; (18)Flash Point: 244.3 °C; (19)Melting Point: 120 °C; (20)Enthalpy of Vaporization: 110.52 kJ/mol; (21)Boiling Point: 720.7 °C at 760 mmHg; (22)Vapour Pressure: 8.49E-22 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed. Please do not breathe dust. Moreover, in case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC2(C)C1C(O\C=C/C1(O)C(O)C2)OC3OC(C(O)C(O)C3O)CO)C=Cc4ccccc4
(2)InChI: InChI=1/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3
(3)InChIKey: KVRQGMOSZKPBNS-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3
(5)Std. InChIKey: KVRQGMOSZKPBNS-UHFFFAOYSA-N