ChemSpider 2D Image | Spinasaponin A | C42H66O14

Spinasaponin A

  • Molecular FormulaC42H66O14
  • Average mass794.965 Da
  • Monoisotopic mass794.445251 Da
  • ChemSpider ID390522

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(3β)-28-Hydroxy-28-oxoolean-12-en-3-yl 3-O-β-D-glucopyranosyl-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β)-28-Hydroxy-28-oxoolean-12-en-3-yl-3-O-β-D-glucopyranosyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
25406-56-8 [RN]
Acide 3-O-β-D-glucopyranosyl-β-D-glucopyranosiduronique de (3β)-28-hydroxy-28-oxooléan-12-én-3-yle [French] [ACD/IUPAC Name]
Kalopanaxsaponin E
Olean-12-en-28-oic acid, 3-[(3-O-β-D-glucopyranosyl-β-D-glucopyranuronosyl)oxy]-, (3β)- [ACD/Index Name]
Spinasaponin A
B-D-GLUCOPYRANOSIDURONIC ACID, (3B)-17-CARBOXY-28-NOROLEAN-12-EN-3-YL3-O-B-D-GLUCOPYRANOSYL-

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

C08984 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 920.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.9±6.0 kJ/mol
Flash Point: 271.6±27.8 °C
Index of Refraction: 1.611
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: 7.13
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 3.10
ACD/KOC (pH 5.5): 6.89
ACD/LogD (pH 7.4): 1.09
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: 68.6±5.0 dyne/cm
Molar Volume: 579.3±5.0 cm3

Click to predict properties on the Chemicalize site


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