ChemSpider 2D Image | N-{(1R,2R)-2-Hydroxy-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]cyclopenta [g]chromen-6-yl]-1,4,6-cycloheptatrien-1-yl}-3-isopropyl-1-methylcyclopentyl]-1-methoxyethyl}acetamide | C43H59NO10

N-{(1R,2R)-2-Hydroxy-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]cyclopenta [g]chromen-6-yl]-1,4,6-cycloheptatrien-1-yl}-3-isopropyl-1-methylcyclopentyl]-1-methoxyethyl}acetamide

  • Molecular FormulaC43H59NO10
  • Average mass749.929 Da
  • Monoisotopic mass749.413879 Da
  • ChemSpider ID30820984

  • 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]-2-hydroxy-1-methoxyethyl]- [ACD/Index Name]
N-{(1R,2R)-2-Hydroxy-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]cyclopenta [g]chromen-6-yl]-1,4,6-cycloheptatrien-1-yl}-3-isopropyl-1-methylcyclopentyl]-1-methoxyethyl}acetamid [German] [ACD/IUPAC Name]
N-{(1R,2R)-2-Hydroxy-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]cyclopenta [g]chromen-6-yl]-1,4,6-cycloheptatrien-1-yl}-3-isopropyl-1-methylcyclopentyl]-1-methoxyethyl}acetamide [ACD/IUPAC Name]
N-{(1R,2R)-2-Hydroxy-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]cyclopenta [g]chromén-6-yl]-1,4,6-cycloheptatrién-1-yl}-3-isopropyl-1-méthylcyclopentyl]-1-méthoxyéthyl}acétamide [French] [ACD/IUPAC Name]
gukulenin C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 975.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 161.1±6.0 kJ/mol
Flash Point: 543.6±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 201.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2998.66
ACD/KOC (pH 5.5): 10655.15
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 943.71
ACD/KOC (pH 7.4): 3353.29
Polar Surface Area: 183 Å2
Polarizability: 79.8±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 576.7±5.0 cm3

Click to predict properties on the Chemicalize site


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