ChemSpider 2D Image | Lemmatoxin | C48H78O18

Lemmatoxin

  • Molecular FormulaC48H78O18
  • Average mass943.122 Da
  • Monoisotopic mass942.518799 Da
  • ChemSpider ID149704

  • defined stereocentres - 23 of 23 defined stereocentres

More details:

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

(3β)-3-{[β-D-Galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranosyl]oxy}olean-12-en-28-oic acid [ACD/IUPAC Name]
(3β)-3-{[β-D-Galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranosyl]oxy}olean-12-en-28-säure [German] [ACD/IUPAC Name]
53043-29-1 [RN]
Acide (3β)-3-{[β-D-galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranosyl]oxy}oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Lemmatoxin
Olean-12-en-28-oic acid, 3-[[O-β-D-galactopyranosyl-(1->3)-O-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranosyl]oxy]-, (3β)- [ACD/Index Name]
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Olean-12-en-28-oic acid, 3-((O-β-D-galactopyranosyl-(1-3)-O-(β-D-glucopyranosyl-(1-4))-β-D-glucopyranosyl)oxy)-, (3-β)-
Oleanoglycotoxin B

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

BRN 1677296 [DBID]
C08958 [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: 1024.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 169.6±6.0 kJ/mol
Flash Point: 291.4±27.8 °C
Index of Refraction: 1.623
Molar Refractivity: 234.7±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 32.85
ACD/KOC (pH 5.5): 232.20
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.66
Polar Surface Area: 295 Å2
Polarizability: 93.1±0.5 10-24cm3
Surface Tension: 74.3±5.0 dyne/cm
Molar Volume: 665.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement