ChemSpider 2D Image | (1R,2S)-1-Acetyl-2,5,12-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-2,3-dihydro-1H-cyclohepta[ghi]perylene-6,11-dione | C30H26O10

(1R,2S)-1-Acetyl-2,5,12-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-2,3-dihydro-1H-cyclohepta[ghi]perylene-6,11-dione

  • Molecular FormulaC30H26O10
  • Average mass546.521 Da
  • Monoisotopic mass546.152588 Da
  • ChemSpider ID75548422

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2S)-1-Acetyl-2,5,12-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-2,3-dihydro-1H-cyclohepta[ghi]perylen-6,11-dion [German] [ACD/IUPAC Name]
(1R,2S)-1-Acetyl-2,5,12-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-2,3-dihydro-1H-cyclohepta[ghi]perylene-6,11-dione [ACD/IUPAC Name]
(1R,2S)-1-Acétyl-2,5,12-trihydroxy-4,8,9,13-tétraméthoxy-2-méthyl-2,3-dihydro-1H-cyclohepta[ghi]pérylène-6,11-dione [French] [ACD/IUPAC Name]
1H-Cyclohepta[ghi]perylene-6,11-dione, 1-acetyl-2,3-dihydro-2,5,12-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-, (1R,2S)- [ACD/Index Name]
77029-83-5 [RN]
(12R,13S)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione
HYPOCRELLIN A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 894.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.1±3.0 kJ/mol
Flash Point: 299.6±27.8 °C
Index of Refraction: 1.737
Molar Refractivity: 141.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 473.15
ACD/KOC (pH 5.5): 2837.04
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 128.57
ACD/KOC (pH 7.4): 770.91
Polar Surface Area: 149 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 83.4±5.0 dyne/cm
Molar Volume: 350.7±5.0 cm3

Click to predict properties on the Chemicalize site


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