ChemSpider 2D Image | granaticin | C22H20O10

granaticin

  • Molecular FormulaC22H20O10
  • Average mass444.388 Da
  • Monoisotopic mass444.105652 Da
  • ChemSpider ID21864750

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1R,7S,11S,19S,20R,23R)-3,17,19,23-Tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraen-5,9,15-trion [German] [ACD/IUPAC Name]
(1R,7S,11S,19S,20R,23R)-3,17,19,23-Tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione [ACD/IUPAC Name]
(1R,7S,11S,19S,20R,23R)-3,17,19,23-Tétrahydroxy-13,20-diméthyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tétraène-5,9,15-trione [French] [ACD/IUPAC Name]
8,11-Ethanofuro[2,3-e]naphtho[2,3-c:6,7-c']dipyran-2,6,13(9H)-trione, 3,3a,5,8,11,13b-hexahydro-7,8,12,15-tetrahydroxy-5,9-dimethyl-, (3aS,8S,9R,11R,13bS,15R)- [ACD/Index Name]
granaticin
(1R,7S,11S,19S,20R,23R)-3,17,19,23-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),3,6(14),16-tetraene-5,9,15-trione
(3aS,8S,9R,11R,13bS,15R)-7,8,9,12-tetrahydroxy-5,15-dimethyl-3,3a,5,8,9,10,11,13b-octahydro-2H-11,8-(epoxymethano)furo[3,2-c]naphtho[2,3-g]isochromene-2,6,13-trione
(3aS,8S,9R,13bS,15R)-7,8,12,15-tetrahydroxy-5,9-dimethyl-3,3a,5,8,11,13b-hexahydro-8,11-ethanofuro[3,2-b]pyrano[4',3':6,7]naphtho[2,3-d]pyran-2,6,13(9H)-trione
Granaticin A
Granatomycin C
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 750.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.8±3.0 kJ/mol
Flash Point: 267.8±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: 2.21
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 17.78
ACD/KOC (pH 5.5): 262.18
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 17.34
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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