Found 1 result

Search term: GKHKKKFWFAYGDA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-Acetoxy-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-6-yl 4-iodobe nzoate | C36H38INO10

(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-Acetoxy-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-6-yl 4-iodobe nzoate

  • Molecular FormulaC36H38INO10
  • Average mass771.592 Da
  • Monoisotopic mass771.154053 Da
  • ChemSpider ID29419289

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-Acetoxy-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-6-yl 4-iodobe nzoate [ACD/IUPAC Name]
(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-Acetoxy-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-6-yl-4-iodben zoat [German] [ACD/IUPAC Name]
4-Iodobenzoate de (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-acétoxy-4-(acétoxyméthyl)-12-hydroxy-4,6a,12b-triméthyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12,12a,12b-décahydro-2H,11H-benzo[f]pyrano[4,3-b]chr omén-6-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-iodo-, (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-(acetyloxy)-4-[(acetyloxy)methyl]-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-2H,11H-naphtho[2,1 -b]pyrano[3,4-e]pyran-6-yl ester [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 796.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.5±3.0 kJ/mol
Flash Point: 435.5±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 179.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 12874.10
ACD/KOC (pH 5.5): 28205.36
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16753.23
ACD/KOC (pH 7.4): 36704.01
Polar Surface Area: 148 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 496.9±5.0 cm3

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