ChemSpider 2D Image | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-2-{[(3S,5R,9R,10R,13S,14S,17S)-17-{(2R,3S,5S)-2-methoxy-5-[(1E)-1-propen-1-yl]tetrahydro-3-furanyl}-4,4,10,13,14-pentamethyl-2,3,4,5,6,9,10,11,12,13 ,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-3-yl]oxy}-6-methyltetrahydro-2H -pyran-3,4,5-triol | C48H78O16

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-2-{[(3S,5R,9R,10R,13S,14S,17S)-17-{(2R,3S,5S)-2-methoxy-5-[(1E)-1-propen-1-yl]tetrahydro-3-furanyl}-4,4,10,13,14-pentamethyl-2,3,4,5,6,9,10,11,12,13 ,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-3-yl]oxy}-6-methyltetrahydro-2H -pyran-3,4,5-triol

  • Molecular FormulaC48H78O16
  • Average mass911.123 Da
  • Monoisotopic mass910.528992 Da
  • ChemSpider ID24688672

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 25 of 25 defined stereocentres

More details:

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

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-2-{[(3S,5R,9R,10R,13S,14S,17S)-17-{(2R,3S,5S)-2-methoxy-5-[(1E)-1-propen-1-yl]tetrahydro-3-furanyl}-4,4,10,13,14-pentamethyl-2,3,4,5,6,9,10,11,12,13 ,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-3-yl]oxy}-6-methyltetrahydro-2H -pyran-3,4,5-triol [ACD/IUPAC Name]
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-2-{[(3S,5R,9R,10R,13S,14S,17S)-17-{(2R,3S,5S)-2-methoxy-5-[(1E)-1-propen-1-yl]tetrahydro-3-furanyl}-4,4,10,13,14-pentamethyl-2,3,4,5,6,9,10,11,12,13 ,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-3-yl]oxy}-6-methyltetrahydro-2H -pyran-3,4,5-triol [German] [ACD/IUPAC Name]
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-2-{[(3S,5R,9R,10R,13S,14S,17S)-17-{(2R,3S,5S)-2-méthoxy-5-[(1E)-1-propén-1-yl]tétrahydro-3-furanyl}-4,4,10,13,14-pentaméthyl-2,3,4,5,6,9,10,11,12,13 ,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-3-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}méthyl)tétrahydro-2H-pyran-3-yl]oxy}-6-méthyltétrahydro-2H -pyrane-3,4,5-triol [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL453234/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 943.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.7±6.0 kJ/mol
Flash Point: 524.4±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 233.3±0.4 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 14938.35
ACD/KOC (pH 5.5): 33849.59
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 14938.10
ACD/KOC (pH 7.4): 33849.03
Polar Surface Area: 236 Å2
Polarizability: 92.5±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 683.7±5.0 cm3

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