ChemSpider 2D Image | Raspberry ellagitannin | C116H76O74

Raspberry ellagitannin

  • Molecular FormulaC116H76O74
  • Average mass2653.800 Da
  • Monoisotopic mass2652.218506 Da
  • ChemSpider ID28190825
  • defined stereocentres - 15 of 15 defined stereocentres


More details:






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

(10aR,11S,12aR,25aR,25bS)-23-{[(10aR,11S,12aR,25aR,25bS)-2,3,4,5,6,7,17,18,19,20,21,22-Dodecahydroxy-9,15,24,27-tetraoxo-9,10a,11,12a,13,15,24,25a,25b,27-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4] dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-11-yl]oxy}-2,3,4,5,6,7,17,18,19,20,21,22-dodecahydroxy-9,15,24,27-tetraoxo-9,10a,11,12a,13,15,24,25a,25b,27-decahydrodibenzo[g,i]dibenzo[6',7':8 ',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][ [ACD/IUPAC Name]
(10aR,11S,12aR,25aR,25bS)-23-{[(10aR,11S,12aR,25aR,25bS)-2,3,4,5,6,7,17,18,19,20,21,22-Dodecahydroxy-9,15,24,27-tetraoxo-9,10a,11,12a,13,15,24,25a,25b,27-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4] dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-11-yl]oxy}-2,3,4,5,6,7,17,18,19,20,21,22-dodecahydroxy-9,15,24,27-tetraoxo-9,10a,11,12a,13,15,24,25a,25b,27-decahydrodibenzo[g,i]dibenzo[6',7':8 ',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][ [German] [ACD/IUPAC Name]
3-({(10aR,11S,12aR,25aR,25bS)-2,3,4,5,6,7,17,18,19,20,21,22-Dodécahydroxy-9,15,24,27-tétraoxo-11-[(3,4,5-trihydroxybenzoyl)oxy]-9,10a,11,12a,13,15,24,25a,25b,27-décahydrodibenzo[g,i]dibenzo[6',7':8',9 '][1,4]dioxécino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundécin-23-yl}oxy)-4,5-dihydroxybenzoate de (10aR,11S,12aR,25aR,25bS)-23-{[(10aR,11S,12aR,25aR,25bS)-2,3,4,5,6,7,17,18,19,20,21,22-dodécahydroxy- 9,15,24,27-tétraoxo-9,10a,11,12a,13,15,24,25 [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(10aR,11S,12aR,25aR,25bS)-9,10a,11,12a,13,15,24,25a,25b,27-decahydro-2,3,4,5,6,7,17,18,19,20,21,22-dodecahydroxy-9,15,24,27-tetraoxo-11-[(3,4,5-trihydroxybenzoyl)oxy]dibenzo[g,i]dibe nzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-23-yl]oxy]-4,5-dihydroxy-, (10aR,11S,12aR,25aR,25bS)-23-[[(10aR,11S,12aR,25aR,25bS)-9,10a,11,12a,13,15,24,25a,25b,27-decahy dro-2,3,4,5,6,7,17,18,19,20,21,22-dodecahydr [ACD/Index Name]
Raspberry ellagitannin [Wiki]

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

Density: 2.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.061
Molar Refractivity: 574.8±0.4 cm3
#H bond acceptors: 74
#H bond donors: 41
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 11.15
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 1244 Å2
Polarizability: 227.9±0.5 10-24cm3
Surface Tension: 275.6±5.0 dyne/cm
Molar Volume: 1105.9±5.0 cm3

Click to predict properties on the Chemicalize site


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