ChemSpider 2D Image | Granaticin B | C28H30O12

Granaticin B

  • Molecular FormulaC28H30O12
  • Average mass558.531 Da
  • Monoisotopic mass558.173706 Da
  • ChemSpider ID32700012

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,7S,11S,13S,19S,20R,23R)-3,17,19-Trihydroxy-23-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(1 
8),3,6(14),16-tetraen-5,9,15-trion [German] [ACD/IUPAC Name]
(1R,7S,11S,13S,19S,20R,23R)-3,17,19-Trihydroxy-23-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(1 
8),3,6(14),16-tetraene-5,9,15-trione [ACD/IUPAC Name]
(1R,7S,11S,13S,19S,20R,23R)-3,17,19-Trihydroxy-23-{[(2S,5S,6S)-5-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-13,20-diméthyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(1 
8),3,6(14),16-tétraène-5,9,15-trione [French] [ACD/IUPAC Name]
19879-03-9 [RN]
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-trihydroxy-5,9-dimethyl-15-[[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]oxy]-, (3aS,5 S,8S,9R,11R,13bS,15R)- [ACD/Index Name]
Granaticin B

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

JS606MEA30 [DBID]
UNII:JS606MEA30 [DBID]
UNII-JS606MEA30 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 807.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.1±3.0 kJ/mol
Flash Point: 270.6±27.8 °C
Index of Refraction: 1.690
Molar Refractivity: 130.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 25.63
ACD/KOC (pH 5.5): 337.65
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 1.36
ACD/KOC (pH 7.4): 17.88
Polar Surface Area: 178 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 86.3±5.0 dyne/cm
Molar Volume: 342.1±5.0 cm3

Click to predict properties on the Chemicalize site


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