ChemSpider 2D Image | (2E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-10,13-dimethyl-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]acrylic acid (non-preferred name) | C28H44O8

(2E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-10,13-dimethyl-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]acrylic acid (non-preferred name)

  • Molecular FormulaC28H44O8
  • Average mass508.644 Da
  • Monoisotopic mass508.303619 Da
  • ChemSpider ID9974474

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-10,13-dimethyl-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]acrylic acid (non-preferred name) [ACD/IUPAC Name]
(2E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-10,13-dimethyl-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]acrylsäure (n on-preferred name) [German] [ACD/IUPAC Name]
Acide (2E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-diméthyl-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}hexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]acryliq ue [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 677.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.7±6.0 kJ/mol
Flash Point: 219.5±25.0 °C
Index of Refraction: 1.597
Molar Refractivity: 132.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 7.60
ACD/KOC (pH 5.5): 78.79
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.24
Polar Surface Area: 137 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 389.0±5.0 cm3

Click to predict properties on the Chemicalize site


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