Found 1 result

Search term: MNCQJKBLIYSVOV-OLIVZKOESA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-Acetoxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-{[(2E)-3-phenyl-2-propenoyl]oxy}-2,7,9,21,27-pentaoxatricyclo[21.3.1.0~3,8~]heptacos-25-yl (2E)-2-met hyl-2-butenoate (non-preferred name) | C44H62O15

(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-Acetoxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-{[(2E)-3-phenyl-2-propenoyl]oxy}-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacos-25-yl (2E)-2-met hyl-2-butenoate (non-preferred name)

  • Molecular FormulaC44H62O15
  • Average mass830.954 Da
  • Monoisotopic mass830.408875 Da
  • ChemSpider ID90634384

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-Acetoxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-{[(2E)-3-phenyl-2-propenoyl]oxy}-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacos-25-yl (2E)-2-met hyl-2-butenoate (non-preferred name) [ACD/IUPAC Name]
(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-Acetoxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-{[(2E)-3-phenyl-2-propenoyl]oxy}-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacos-25-yl-(2E)-2-met hyl-2-butenoat (non-preferred name) [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acétoxy-4,26-dihydroxy-6-méthyl-17,20-dioxo-10-pentyl-24-{[(2E)-3-phényl-2-propenoyl]oxy}-2,7,9,21,27-pentaoxatricyclo[21.3.1.03 ,8]heptacos-25-yle (non-preferred name) [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 900.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.1±3.0 kJ/mol
Flash Point: 259.5±27.8 °C
Index of Refraction: 1.552
Molar Refractivity: 213.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 9.32
ACD/LogD (pH 5.5): 7.20
ACD/BCF (pH 5.5): 175345.86
ACD/KOC (pH 5.5): 197313.58
ACD/LogD (pH 7.4): 7.20
ACD/BCF (pH 7.4): 175339.70
ACD/KOC (pH 7.4): 197306.64
Polar Surface Area: 200 Å2
Polarizability: 84.6±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 667.9±5.0 cm3

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