ChemSpider 2D Image | (3β,5β,16β)-3-[(6-Deoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-galactopyranosyl)oxy]-16-(formyloxy)-14-hydroxycard-20(22)-enolide | C37H56O15

(3β,5β,16β)-3-[(6-Deoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-galactopyranosyl)oxy]-16-(formyloxy)-14-hydroxycard-20(22)-enolide

  • Molecular FormulaC37H56O15
  • Average mass740.831 Da
  • Monoisotopic mass740.361938 Da
  • ChemSpider ID2341066

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(3β,5β,16β)-3-[(6-Deoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-galactopyranosyl)oxy]-16-(formyloxy)-14-hydroxycard-20(22)-enolide
(3β,5β,16β)-3-((6-Deoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-galactopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide 16-formate
(3β,5β,16β)-3-{[6-Deoxy-4-O-(β-D-glucopyranosyl)-3-O-methyl-β-D-galactopyranosyl]oxy}-16-(formyloxy)-14-hydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β,16β)-3-{[6-Desoxy-4-O-(β-D-glucopyranosyl)-3-O-methyl-β-D-galactopyranosyl]oxy}-16-(formyloxy)-14-hydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,16β)-3-{[6-Désoxy-4-O-(β-D-glucopyranosyl)-3-O-méthyl-β-D-galactopyranosyl]oxy}-16-(formyloxy)-14-hydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
227-879-5 [EINECS]
6022-99-7 [RN]
Card-20(22)-enolide, 3-[(6-deoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-galactopyranosyl)oxy]-16-(formyloxy)-14-hydroxy-, (3β,5β,16β)- [ACD/Index Name]
(3β,5β,16β)-3-[(6-deoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-galactopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide 16-formate
[(3S,5R,8R,9S,10S,13R,14S,16S,17S)-14-HYDROXY-3-[(2S,3R,4S,5S,6R)-3-HYDROXY-4-METHOXY-6-METHYL-5-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-OXAN-2-YL]OXY-10,13-DIMETHYL-17-(5-OXO-2H-FURAN-3-YL)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRA

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

Density: 1.4±0.1 g/cm3
Boiling Point: 886.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.4±6.0 kJ/mol
Flash Point: 270.2±27.8 °C
Index of Refraction: 1.606
Molar Refractivity: 180.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.39
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.39
Polar Surface Area: 220 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 522.8±5.0 cm3

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