ChemSpider 2D Image | (1R,4R,7R,9R,10R,13R,15S)-7-{[(2S,3R,4R,5S,6S)-6-(Hydroperoxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)tetrahydro-2H-pyran-2-yl]oxy}-15-hydroxy-9-methyl-14-methylenetetracyclo[11.2.1.0~1,10~.
0~4,9~]hexadecane-5,5-dicarboxylic acid | C31H46O19S2

(1R,4R,7R,9R,10R,13R,15S)-7-{[(2S,3R,4R,5S,6S)-6-(Hydroperoxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)tetrahydro-2H-pyran-2-yl]oxy}-15-hydroxy-9-methyl-14-methylenetetracyclo[11.2.1.01,10. 04,9]hexadecane-5,5-dicarboxylic acid

  • Molecular FormulaC31H46O19S2
  • Average mass786.815 Da
  • Monoisotopic mass786.207458 Da
  • ChemSpider ID26329724
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(1R,4R,7R,9R,10R,13R,15S)-7-{[(2S,3R,4R,5S,6S)-6-(Hydroperoxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)tetrahydro-2H-pyran-2-yl]oxy}-15-hydroxy-9-methyl-14-methylenetetracyclo[11.2.1.01,10. 04,9]hexadecane-5,5-dicarboxylic acid [ACD/IUPAC Name]
(1R,4R,7R,9R,10R,13R,15S)-7-{[(2S,3R,4R,5S,6S)-6-(Hydroperoxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)tetrahydro-2H-pyran-2-yl]oxy}-15-hydroxy-9-methyl-14-methylentetracyclo[11.2.1.01,10.0 4,9]hexadecan-5,5-dicarbonsäure [German] [ACD/IUPAC Name]
Acide (1R,4R,7R,9R,10R,13R,15S)-7-{[(2S,3R,4R,5S,6S)-6-(hydroperoxyméthyl)-3-[(3-méthylbutanoyl)oxy]-4,5-bis(sulfooxy)tétrahydro-2H-pyran-2-yl]oxy}-15-hydroxy-9-méthyl-14-méthylènetétracyclo[11.2.1.0 1,10.04,9]hexadécane-5,5-dicarboxylique [French] [ACD/IUPAC Name]
(1R,4R,7R,9R,10R,13R,15S)-7-{[(2S,3R,4R,5S,6S)-6-(hydroperoxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]he
(1R,4R,7R,9R,10R,13R,15S)-7-{[(2S,3R,4R,5S,6S)-6-(hydroperoxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
33286-30-5 [RN]
CARBOXYATRACTYLOSIDE
xadecane-5,5-dicarboxylic acid

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

SNP1XL23E6 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 172.4±0.4 cm3
#H bond acceptors: 19
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 3.71
ACD/LogD (pH 5.5): -3.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 313 Å2
Polarizability: 68.3±0.5 10-24cm3
Surface Tension: 81.4±5.0 dyne/cm
Molar Volume: 491.1±5.0 cm3

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