ChemSpider 2D Image | N-{(1R,2R)-1,2-Dihydroxy-2-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(6S,7aR,8R,8aR,11R,11aR)-3,6,8-trihydroxy-11-isopropyl-1,8a-dimethyl-2-oxo-2,5,6,7a,8,8a,9,10,11,11a-decahydrocyclohepta[de]cyclop enta[g]chromen-6-yl]-1,4,6-cycloheptatrien-1-yl}-3-isopropyl-1-methylcyclopentyl]ethyl}acetamide | C42H57NO10

N-{(1R,2R)-1,2-Dihydroxy-2-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(6S,7aR,8R,8aR,11R,11aR)-3,6,8-trihydroxy-11-isopropyl-1,8a-dimethyl-2-oxo-2,5,6,7a,8,8a,9,10,11,11a-decahydrocyclohepta[de]cyclop enta[g]chromen-6-yl]-1,4,6-cycloheptatrien-1-yl}-3-isopropyl-1-methylcyclopentyl]ethyl}acetamide

  • Molecular FormulaC42H57NO10
  • Average mass735.903 Da
  • Monoisotopic mass735.398254 Da
  • ChemSpider ID30820985

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

Acetamide, N-[(1R,2R)-2-[(1R,2R,3R)-2-[6-[(6S,7aR,8R,8aR,11R,11aR)-2,5,6,7a,8,8a,9,10,11,11a-decahydro-3,6,8-trihydroxy-1,8a-dimethyl-11-(1-methylethyl)-2-oxocyclohepta[de]cyclopenta[g][1]benzopyran-6 -yl]-4-hydroxy-2-methyl-3-oxo-1,4,6-cycloheptatrien-1-yl]-1-methyl-3-(1-methylethyl)cyclopentyl]-1,2-dihydroxyethyl]- [ACD/Index Name]
N-{(1R,2R)-1,2-Dihydroxy-2-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(6S,7aR,8R,8aR,11R,11aR)-3,6,8-trihydroxy-11-isopropyl-1,8a-dimethyl-2-oxo-2,5,6,7a,8,8a,9,10,11,11a-decahydrocyclohepta[de]cyclop enta[g]chromen-6-yl]-1,4,6-cycloheptatrien-1-yl}-3-isopropyl-1-methylcyclopentyl]ethyl}acetamid [German] [ACD/IUPAC Name]
N-{(1R,2R)-1,2-Dihydroxy-2-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(6S,7aR,8R,8aR,11R,11aR)-3,6,8-trihydroxy-11-isopropyl-1,8a-dimethyl-2-oxo-2,5,6,7a,8,8a,9,10,11,11a-decahydrocyclohepta[de]cyclop enta[g]chromen-6-yl]-1,4,6-cycloheptatrien-1-yl}-3-isopropyl-1-methylcyclopentyl]ethyl}acetamide [ACD/IUPAC Name]
N-{(1R,2R)-1,2-Dihydroxy-2-[(1R,2R,3R)-2-{4-hydroxy-2-méthyl-3-oxo-6-[(6S,7aR,8R,8aR,11R,11aR)-3,6,8-trihydroxy-11-isopropyl-1,8a-diméthyl-2-oxo-2,5,6,7a,8,8a,9,10,11,11a-décahydrocyclohepta[de]cyclop enta[g]chromén-6-yl]-1,4,6-cycloheptatrién-1-yl}-3-isopropyl-1-méthylcyclopentyl]éthyl}acétamide [French] [ACD/IUPAC Name]
gukulenin D

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

Density: 1.3±0.1 g/cm3
Boiling Point: 993.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.3±6.0 kJ/mol
Flash Point: 554.9±34.3 °C
Index of Refraction: 1.630
Molar Refractivity: 196.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 616.63
ACD/KOC (pH 5.5): 3434.66
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 194.06
ACD/KOC (pH 7.4): 1080.91
Polar Surface Area: 194 Å2
Polarizability: 77.9±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 552.0±5.0 cm3

Click to predict properties on the Chemicalize site


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