ChemSpider 2D Image | (44S,45R,49R)-45-(3,4-Dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.3~34,50~.0~2,20~.0~5,10~.0~11,16~.0~23,28~.0~33,53~.0~ 37,49~.0~37,56~.0~39,48~.0~42,47~]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone | C55H36O30

(44S,45R,49R)-45-(3,4-Dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.0 37,49.037,56.039,48.042,47]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone

  • Molecular FormulaC55H36O30
  • Average mass1176.856 Da
  • Monoisotopic mass1176.129150 Da
  • ChemSpider ID17289073

  • defined stereocentres - 3 of 9 defined stereocentres

More details:

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

(44S,45R,49R)-45-(3,4-Dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.0 37,49.037,56.039,48.042,47]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39,41,47-hexadecaen-4,17,22,36,52,55-hexon [German] [ACD/IUPAC Name]
(44S,45R,49R)-45-(3,4-Dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.0 37,49.037,56.039,48.042,47]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone [ACD/IUPAC Name]
(44S,45R,49R)-45-(3,4-Dihydroxyphényl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadécahydroxy-3,18,21,38,46,51,54-heptaoxadodécacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.0 37,49.037,56.039,48.042,47]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39,41,47-hexadécaène-4,17,22,36,52,55-hexone [French] [ACD/IUPAC Name]
(44S,45R,49R)-45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.037,56.039,48.042,47]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone (non-preferred name)
(44S,45R,49R)-45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.042,47.037,56]hexapentaconta-5(10),6,8,11,13,15,23,25,27,29(53),30,32,34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone
TANNIN analogue

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

Density: 2.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.016
Molar Refractivity: 262.1±0.4 cm3
#H bond acceptors: 30
#H bond donors: 17
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 3
ACD/LogP: 4.67
ACD/LogD (pH 5.5): -2.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 511 Å2
Polarizability: 103.9±0.5 10-24cm3
Surface Tension: 225.1±5.0 dyne/cm
Molar Volume: 518.7±5.0 cm3

Click to predict properties on the Chemicalize site


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