ChemSpider 2D Image | (1S,7S,11S,19R,20R,23R)-5,15,19,23-Tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.0~2,18~.0~4,16~.0~6,14~.0~7,11~]tricosa-2(18),4(16),5,14-tetraene-3,9,17-trione | C22H20O10

(1S,7S,11S,19R,20R,23R)-5,15,19,23-Tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4(16),5,14-tetraene-3,9,17-trione

  • Molecular FormulaC22H20O10
  • Average mass444.388 Da
  • Monoisotopic mass444.105652 Da
  • ChemSpider ID65321503

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1S,7S,11S,19R,20R,23R)-5,15,19,23-Tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4(16),5,14-tetraen-3,9,17-trion [German] [ACD/IUPAC Name]
(1S,7S,11S,19R,20R,23R)-5,15,19,23-Tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4(16),5,14-tetraene-3,9,17-trione [ACD/IUPAC Name]
(1S,7S,11S,19R,20R,23R)-5,15,19,23-Tétrahydroxy-13,20-diméthyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4(16),5,14-tétraène-3,9,17-trione [French] [ACD/IUPAC Name]
8,11-Ethanofuro[2,3-e]naphtho[2,3-c:6,7-c']dipyran-2,7,12(9H)-trione, 3,3a,5,8,11,13b-hexahydro-6,8,13,15-tetrahydroxy-5,9-dimethyl-, (3aS,8R,9R,11S,13bS,15R)- [ACD/Index Name]
granaticin

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

Density: 1.8±0.1 g/cm3
Boiling Point: 748.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.5±3.0 kJ/mol
Flash Point: 266.8±26.4 °C
Index of Refraction: 1.745
Molar Refractivity: 101.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 22.21
ACD/KOC (pH 5.5): 302.44
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.68
Polar Surface Area: 160 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 102.2±5.0 dyne/cm
Molar Volume: 250.7±5.0 cm3

Click to predict properties on the Chemicalize site


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