ChemSpider 2D Image | CARBOXYATRACTYLOSIDE | C31H46O18S2

CARBOXYATRACTYLOSIDE

  • Molecular FormulaC31H46O18S2
  • Average mass770.816 Da
  • Monoisotopic mass770.212585 Da
  • ChemSpider ID16737649
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(2β,5β,8α,9β,10α,13α,15α)-15-Hydroxy-2-{[2-O-(3-methylbutanoyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy}kaur-16-en-18,19-disäure [German] [ACD/IUPAC Name]
(2β,5β,8α,9β,10α,13α,15α)-15-Hydroxy-2-{[2-O-(3-methylbutanoyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy}kaur-16-ene-18,19-dioic acid [ACD/IUPAC Name]
Acide (2β,5β,8α,9β,10α,13α,15α)-15-hydroxy-2-{[2-O-(3-méthylbutanoyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy}kaur-16-ène-18,19-dioïque [French] [ACD/IUPAC Name]
CARBOXYATRACTYLOSIDE
(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-{[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-{[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
35988-42-2 [RN]
CATR
CXT

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: 1.621
Molar Refractivity: 170.6±0.4 cm3
#H bond acceptors: 18
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.16
ACD/LogD (pH 5.5): -5.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 304 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 80.8±5.0 dyne/cm
Molar Volume: 485.3±5.0 cm3

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