Found 84 results

Search term: MF = 'C_{42}H_{66}O_{14}'

ChemSpider 2D Image | (3beta,5xi,9xi,18xi)-3-{[6-Deoxy-4-O-(beta-D-glucopyranosyl)-alpha-L-mannopyranosyl]oxy}urs-12-ene-27,28-dioic acid | C42H66O14

(3β,5ξ,9ξ,18ξ)-3-{[6-Deoxy-4-O-(β-D-glucopyranosyl)-α-L-mannopyranosyl]oxy}urs-12-ene-27,28-dioic acid

  • Molecular FormulaC42H66O14
  • Average mass794.965 Da
  • Monoisotopic mass794.445251 Da
  • ChemSpider ID21615398
  • defined stereocentres - 17 of 20 defined stereocentres


More details:






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

(3β,5ξ,9ξ,18ξ)-3-{[6-Deoxy-4-O-(β-D-glucopyranosyl)-α-L-mannopyranosyl]oxy}urs-12-ene-27,28-dioic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ,18ξ)-3-{[6-Desoxy-4-O-(β-D-glucopyranosyl)-α-L-mannopyranosyl]oxy}urs-12-en-27,28-disäure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,9ξ,18ξ)-3-{[6-désoxy-4-O-(β-D-glucopyranosyl)-α-L-mannopyranosyl]oxy}urs-12-ène-27,28-dioïque [French] [ACD/IUPAC Name]
Urs-12-ene-27,28-dioic acid, 3-[(6-deoxy-4-O-β-D-glucopyranosyl-α-L-mannopyranosyl)oxy]-, (3β,5ξ,9ξ,18ξ)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 912.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.7±6.0 kJ/mol
Flash Point: 269.1±27.8 °C
Index of Refraction: 1.610
Molar Refractivity: 201.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 16.19
ACD/KOC (pH 5.5): 63.12
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 233 Å2
Polarizability: 79.7±0.5 10-24cm3
Surface Tension: 68.2±5.0 dyne/cm
Molar Volume: 580.1±5.0 cm3

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