ChemSpider 2D Image | (1S,28R,30S,31R,32R)-6,7,8,11,17,18,19,31,32-Nonahydroxy-3,14,25-trioxo-2,13,21,26,29-pentaoxahexacyclo[26.3.1.0~4,9~.0~10,24~.0~12,22~.0~15,20~]dotriaconta-4,6,8,10(24),11,15,17,19,22-nonaen-30-yl 3, 4,5-trihydroxybenzoate | C34H24O22

(1S,28R,30S,31R,32R)-6,7,8,11,17,18,19,31,32-Nonahydroxy-3,14,25-trioxo-2,13,21,26,29-pentaoxahexacyclo[26.3.1.04,9.010,24.012,22.015,20]dotriaconta-4,6,8,10(24),11,15,17,19,22-nonaen-30-yl 3, 4,5-trihydroxybenzoate

  • Molecular FormulaC34H24O22
  • Average mass784.541 Da
  • Monoisotopic mass784.075928 Da
  • ChemSpider ID8277320

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,28R,30S,31R,32R)-6,7,8,11,17,18,19,31,32-Nonahydroxy-3,14,25-trioxo-2,13,21,26,29-pentaoxahexacyclo[26.3.1.04,9.010,24.012,22.015,20]dotriaconta-4,6,8,10(24),11,15,17,19,22-nonaen-30-yl 3,
 4,5-trihydroxybenzoate [ACD/IUPAC Name]
(1S,28R,30S,31R,32R)-6,7,8,11,17,18,19,31,32-Nonahydroxy-3,14,25-trioxo-2,13,21,26,29-pentaoxahexacyclo[26.3.1.04,9.010,24.012,22.015,20]dotriaconta-4,6,8,10(24),11,15,17,19,22-nonaen-30-yl-3,
 4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de (1S,28R,30S,31R,32R)-6,7,8,11,17,18,19,31,32-nonahydroxy-3,14,25-trioxo-2,13,21,26,29-pentaoxahexacyclo[26.3.1.04,9.010,24.012,22.015,20]dotriaconta-4,6,8,10(24),11 ,15,17,19,22-nonaén-30-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (7S,8R,9S,11R,24R)-5,8,9,11,12,14-hexahydro-1,2,3,8,17,18,19,23,24-nonahydroxy-5,14,21-trioxo-7,11-methano-7H,21H-6,10,13,16,22-pentaoxabenzo[a]benzo[5',6']cyclohepta[ 1',2':4,5]benzo[1,2-c]cyclotetradecen-9-yl ester [ACD/Index Name]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 1399.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 222.7±3.0 kJ/mol
Flash Point: 438.4±27.8 °C
Index of Refraction: 1.923
Molar Refractivity: 170.2±0.4 cm3
#H bond acceptors: 22
#H bond donors: 12
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.13
ACD/KOC (pH 5.5): 47.11
ACD/LogD (pH 7.4): -1.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 366 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 197.2±5.0 dyne/cm
Molar Volume: 359.5±5.0 cm3

Click to predict properties on the Chemicalize site


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