ChemSpider 2D Image | 1,2,2,14,15,16,19,20,21,35,36-Undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0~5,39~.0~8,27~.0~9,30~.0~12,17~.0~18,23~.0~33,38~]tetraconta-4,12,14,16,18,20,22,33,35,37-de caen-29-yl 3,4,5-trihydroxybenzoate | C41H28O27

1,2,2,14,15,16,19,20,21,35,36-Undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-de caen-29-yl 3,4,5-trihydroxybenzoate

  • Molecular FormulaC41H28O27
  • Average mass952.645 Da
  • Monoisotopic mass952.081787 Da
  • ChemSpider ID139188

More details:

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

1,2,2,14,15,16,19,20,21,35,36-Undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-de caen-29-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
1,2,2,14,15,16,19,20,21,35,36-Undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-de caen-29-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
2,3,11,12,13,14,15,16,26,26,26a-undecahydroxy-5,9,18,23,25-pentaoxo-5,7a,9,18,20,21,21a,23,25,26,26a,26b-dodecahydro-7H-21,7-(epoxymethano)-1,6,8,19,22-pentaoxadibenzo[5',6':7',8']cyclododeca[1',2':7,8]cycloundeca[1,2,3,4-def]fluoren-28-yl 3,4,5-trihydroxybenzoate
3,4,5-Trihydroxybenzoate de 1,2,2,14,15,16,19,20,21,35,36-undécahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tétraconta-4,1 ; 2,14,16,18,20,22,33,35,37-décaén-29-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, 5,7a,9,18,20,21,21a,23,25,26,26a,26b-dodecahydro-2,3,11,12,13,14,15,16,26,26,26a-undecahydroxy-5,9,18,23,25-pentaoxo-21,7-(epoxymethano)-7H-1,6,8,19,22-pentaoxadibenzo [5',6':7',8']cyclododeca[1',2':7,8]cycloundeca[1,2,3,4-def]fluoren-28-yl ester [ACD/Index Name]
benzoic acid, 3,4,5-trihydroxy-, 5,7a,9,18,20,21,21a,23,25,26,26a,26b-dodecahydro-2,3,11,12,13,14,15,16,26,26,26a-undecahydroxy-5,9,18,23,25-pentaoxo-21,7-(epoxymethano)-7H-1,6,8,19,22-pentaoxadibenzo[5',6':7',8']cyclododeca[1',2':7,8]cycloundeca[1,2,3,4-def]fluoren-28-yl ester
1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxyphenylcarbonyloxy)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaene
81905-83-1 [RN]

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: 1.948
Molar Refractivity: 203.3±0.4 cm3
#H bond acceptors: 27
#H bond donors: 14
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.68
ACD/KOC (pH 5.5): 102.23
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.61
Polar Surface Area: 450 Å2
Polarizability: 80.6±0.5 10-24cm3
Surface Tension: 211.6±5.0 dyne/cm
Molar Volume: 421.6±5.0 cm3

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