ChemSpider 2D Image | Bicornin | C48H32O30

Bicornin

  • Molecular FormulaC48H32O30
  • Average mass1088.750 Da
  • Monoisotopic mass1088.097900 Da
  • ChemSpider ID28190824

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(12R,14S,15R,16R,17R)-4,5,6,22,23,29,30-Heptahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.03,8.012,17.024,32.027,31]dotriaconta-1(29),3,5,7,20(32),21,23,27,30-nonaen-14,15,16- triyl-tris(3,4,5-trihydroxybenzoat) [German] [ACD/IUPAC Name]
(12R,14S,15R,16R,17R)-4,5,6,22,23,29,30-Heptahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.03,8.012,17.024,32.027,31]dotriaconta-1(29),3,5,7,20(32),21,23,27,30-nonaene-14,15,16 -triyl tris(3,4,5-trihydroxybenzoate) [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (13aR,15S,16R,17R,17aR)-13,13a,15,16,17,17a-hexahydro-4,7,8,9,21,22,23-heptahydroxy-2,11,19-trioxo-2H,19H-3,5-ethanediylidene-11H-benzo[h]dipyrano[3,2-c:4',3',2'-mn][2 ,6,10]benzotrioxacyclopentadecin-15,16,17-triyl ester [ACD/Index Name]
Bicornin [Wiki]
Tris(3,4,5-trihydroxybenzoate) de (12R,14S,15R,16R,17R)-4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.03,8.012,17.024,32.027,31]dotriaconta-1(29),3,5,7,2 0(32),21,23,27,30-nonaène-14,15,16-triyle [French] [ACD/IUPAC Name]
(13aR,15S,16R,17R,17aR)-4,7,8,9,21,22,23-Heptahydroxy-2,11,19-trioxo-13,13a,15,16,17,17a-hexahydro-2H,11H,19H-3,5-(ethanediylidene)benzo[h]dipyrano[3,2-c:4',3',2'-mn][2,6,10]benzotrioxacyclopentadecine-15,16,17-triyl tris(3,4,5-trihydroxybenzoate)
124854-12-2 [RN]

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

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.942
Molar Refractivity: 238.7±0.4 cm3
#H bond acceptors: 30
#H bond donors: 16
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 365.15
ACD/KOC (pH 5.5): 1934.16
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.15
Polar Surface Area: 500 Å2
Polarizability: 94.6±0.5 10-24cm3
Surface Tension: 206.3±5.0 dyne/cm
Molar Volume: 496.9±5.0 cm3

Click to predict properties on the Chemicalize site


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