ChemSpider 2D Image | Buddlejasaponin IV | C48H78O18

Buddlejasaponin IV

  • Molecular FormulaC48H78O18
  • Average mass943.122 Da
  • Monoisotopic mass942.518799 Da
  • ChemSpider ID135678

  • defined stereocentres - 26 of 26 defined stereocentres

More details:

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

(3β,13α,16β,17α)-16,23-Dihydroxy-13,28-epoxyolean-11-en-3-yl β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->3)]-6-deoxy-β-D-galactopyranoside [ACD/IUPAC Name]
(3β,13α,16β,17α)-16,23-Dihydroxy-13,28-epoxyolean-11-en-3-yl-β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->3)]-6-desoxy-β-D-galactopyranosid [German] [ACD/IUPAC Name]
139523-30-1 [RN]
Buddlejasaponin IV
β-D-Galactopyranoside, (3β,13α,16β,17α)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl O-β-D-glucopyranosyl-(1->2)-O-[β-D-glucopyranosyl-(1->3)]-6-deoxy- [ACD/Index Name]
β-D-Glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->3)]-6-désoxy-β-D-galactopyranoside de (3β,13α,16β,17α)-16,23-dihydroxy-13,28-époxyoléan-11-én-3-yle [French] [ACD/IUPAC Name]
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
[139523-30-1] [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL510087/
MFCD09970961
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 234.5±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.34
ACD/KOC (pH 5.5): 99.42
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.34
ACD/KOC (pH 7.4): 99.42
Polar Surface Area: 287 Å2
Polarizability: 93.0±0.5 10-24cm3
Surface Tension: 75.6±5.0 dyne/cm
Molar Volume: 657.2±5.0 cm3

Click to predict properties on the Chemicalize site


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