ChemSpider 2D Image | 2-({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]-2-oxoethyl}amino)ethanesulfonic acid | C42H57NO11S

2-({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]-2-oxoethyl}amino)ethanesulfonic acid

  • Molecular FormulaC42H57NO11S
  • Average mass783.967 Da
  • Monoisotopic mass783.365234 Da
  • ChemSpider ID30820986

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2-({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]-2-oxoethyl}amino)ethanesulfonic acid [ACD/IUPAC Name]
2-({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]-2-oxoethyl}amino)ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-({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]-2-oxoéthyl}amino)éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[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]benzopyra n-6-yl]-4-hydroxy-2-methyl-3-oxo-1,4,6-cycloheptatrien-1-yl]-1-methyl-3-(1-methylethyl)cyclopentyl]-2-oxoethyl]amino]- [ACD/Index Name]
gukulenin E

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.631
Molar Refractivity: 203.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.41
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 216 Å2
Polarizability: 80.8±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 572.2±5.0 cm3

Click to predict properties on the Chemicalize site


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