ChemSpider 2D Image | (2S,3R,4R,5R,6S)-6-{[(2S,3R,4R,5R,6S)-5-(Decanoyloxy)-4-hydroxy-2-methyl-6-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3. 1.0~3,8~]hexacos-23-yl]oxy}tetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2E)-3-phenyl-2-propenoyl]oxy}tetrahydro-2H-pyran-3-yl dodecanoate | C71H116O21

(2S,3R,4R,5R,6S)-6-{[(2S,3R,4R,5R,6S)-5-(Decanoyloxy)-4-hydroxy-2-methyl-6-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3. 1.03,8]hexacos-23-yl]oxy}tetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2E)-3-phenyl-2-propenoyl]oxy}tetrahydro-2H-pyran-3-yl dodecanoate

  • Molecular FormulaC71H116O21
  • Average mass1305.668 Da
  • Monoisotopic mass1304.800903 Da
  • ChemSpider ID26377311

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 21 of 21 defined stereocentres

More details:

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

(2S,3R,4R,5R,6S)-6-{[(2S,3R,4R,5R,6S)-5-(Decanoyloxy)-4-hydroxy-2-methyl-6-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3. ;1.03,8]hexacos-23-yl]oxy}tetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2E)-3-phenyl-2-propenoyl]oxy}tetrahydro-2H-pyran-3-yl dodecanoate [ACD/IUPAC Name]
(2S,3R,4R,5R,6S)-6-{[(2S,3R,4R,5R,6S)-5-(Decanoyloxy)-4-hydroxy-2-methyl-6-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3. ;1.03,8]hexacos-23-yl]oxy}tetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2E)-3-phenyl-2-propenoyl]oxy}tetrahydro-2H-pyran-3-yl-dodecanoat [German] [ACD/IUPAC Name]
1255952-66-9 [RN]
Dodécanoate de (2S,3R,4R,5R,6S)-6-{[(2S,3R,4R,5R,6S)-5-(decanoyloxy)-4-hydroxy-2-méthyl-6-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-diméthyl-20-oxo-10-pentyl-2,7,9,21,25-pentaox ;atricyclo[20.3.1.03,8]hexacos-23-yl]oxy}tétrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2-méthyl-5-{[(2E)-3-phényl-2-propenoyl]oxy}tétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]
(S)-jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-[(4-O-n-dodecanoyl)]-α-L-rhamnopyranosyl-(1->;4)-O-(2-O-n-decanoyl)-α-L-rhamnopyranosyl-(1->4)-O-α-L-rhamnopyranosyl-(1->2)-O-β-D-fucopyranoside 1,3'' ester
ipomotaoside C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1168.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 180.9±3.0 kJ/mol
Flash Point: 294.3±27.8 °C
Index of Refraction: 1.547
Molar Refractivity: 346.0±0.4 cm3
#H bond acceptors: 21
#H bond donors: 5
#Freely Rotating Bonds: 34
#Rule of 5 Violations: 4
ACD/LogP: 20.23
ACD/LogD (pH 5.5): 17.12
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 17.12
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 280 Å2
Polarizability: 137.2±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 1091.0±5.0 cm3

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