ChemSpider 2D Image | (2beta,5beta,8alpha,9beta,10alpha,13alpha,15alpha)-15-Hydroxy-2-({2-O-[(2Z)-2-methyl-2-butenoyl]-beta-D-glucopyranosyl}oxy)kaur-16-ene-18,19-dioic acid | C31H44O12

(2β,5β,8α,9β,10α,13α,15α)-15-Hydroxy-2-({2-O-[(2Z)-2-methyl-2-butenoyl]-β-D-glucopyranosyl}oxy)kaur-16-ene-18,19-dioic acid

  • Molecular FormulaC31H44O12
  • Average mass608.674 Da
  • Monoisotopic mass608.283264 Da
  • ChemSpider ID9832068

  • Double-bond stereo - Double-bond stereo

    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-[(2Z)-2-methyl-2-butenoyl]-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-[(2Z)-2-methyl-2-butenoyl]-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-[(2Z)-2-méthyl-2-butenoyl]-β-D-glucopyranosyl}oxy)kaur-16-ène-18,19-dioïque [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL508269/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 816.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.1±6.0 kJ/mol
Flash Point: 260.6±27.8 °C
Index of Refraction: 1.613
Molar Refractivity: 149.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 4.04
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 428.8±5.0 cm3

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