Molecular Structure of Lobetyolin (CAS No.136085-37-5):
 
Molecular Formula: C₂₀H₂₈O₈ 
Molecular Weight: 396.4315
CAS No: 136085-37-5
H bond acceptors: 8
H bond donors: 6
Freely Rotating Bonds: 15
Polar Surface Area: 139.84 Å²
Index of Refraction: 1.607
Molar Refractivity: 100.996 cm³
Molar Volume: 292.547 cm³
Surface Tension: 74.685 dyne/cm
Density: 1.355 g/cm³
Flash Point: 376.236 °C
Enthalpy of Vaporization: 116.916 kJ/mol
Boiling Point: 698.494 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
InChI: InChI=1/C₂₀H₂₈O₈/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+/t14?,15?,16-,17-,18+,19-,20-/m1/s1
InChIKey: MMMUDYVKKPDZHS-UPPVCQNNBV
Std. InChI: InChI=1S/C₂₀H₂₈O₈/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+/t14?,15?,16-,17-,18+,19-,20-/m1/s1
Std. InChIKey: MMMUDYVKKPDZHS-UPPVCQNNSA-N
Systematic Name: (2R,3R,4S,5S,6R)-2-[(E)-2-hydroxy-1-[(E)-5-hydroxypent-1-enyl]non-7-en-3,5-diynoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 

  Lobetyolin (CAS No.136085-37-5), its synonyms are (4E,12E)-1,7-Dihydroxytetradeca-4,12-diene-8,10-diyn-6-yl beta-D-glucopyranoside ; beta-D-glucopyranoside, (7E)-2-hydroxy-1-[(1E)-5-hydroxy-1-penten-1-yl]-7-nonene-3,5-diyn-1-yl .