ChemSpider 2D Image | (1R,4R,5R,7R,9R,10S,13R,15S)-15-Hydroxy-9-methyl-7-{[2-O-(3-methylbutanoyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl]oxy}-14-methylenetetracyclo[11.2.1.0~1,10~.0~4,9~]hexadecane-5-carboxylic acid | C30H46O16S2

(1R,4R,5R,7R,9R,10S,13R,15S)-15-Hydroxy-9-methyl-7-{[2-O-(3-methylbutanoyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy}-14-methylenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

  • Molecular FormulaC30H46O16S2
  • Average mass726.807 Da
  • Monoisotopic mass726.222717 Da
  • ChemSpider ID390564

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(1R,4R,5R,7R,9R,10S,13R,15S)-15-Hydroxy-9-methyl-7-{[2-O-(3-methylbutanoyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy}-14-methylenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid [ACD/IUPAC Name]
(1R,4R,5R,7R,9R,10S,13R,15S)-15-Hydroxy-9-methyl-7-{[2-O-(3-methylbutanoyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy}-14-methylentetracyclo[11.2.1.01,10.04,9]hexadecan-5-carbonsäure [German] [ACD/IUPAC Name]
1398-13-6 [RN]
Acide (1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-9-méthyl-7-{[2-O-(3-méthylbutanoyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy}-14-méthylènetétracyclo[11.2.1.01,10.04,9]hexadécane-5-carboxylique [French] [ACD/IUPAC Name]
17754-44-8 [RN]
atractyloside

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.607
Molar Refractivity: 164.3±0.4 cm3
#H bond acceptors: 16
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.75
ACD/LogD (pH 5.5): -4.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 266 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 475.6±5.0 cm3

Click to predict properties on the Chemicalize site


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