ChemSpider 2D Image | 1-{[(1R,2S,5S,6S,9R,10R,15R)-17-(Cyclohexylcarbonyl)-5,13-dihydroxy-6,10-dimethylpentacyclo[13.2.2.0~1,9~.0~2,6~.0~10,15~]nonadeca-16,18-dien-5-yl]methyl}-3-[(1R)-1-phenylethyl]-1-[(2R)-tetrahydro-2-f uranylmethyl]urea | C43H60N2O5

1-{[(1R,2S,5S,6S,9R,10R,15R)-17-(Cyclohexylcarbonyl)-5,13-dihydroxy-6,10-dimethylpentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dien-5-yl]methyl}-3-[(1R)-1-phenylethyl]-1-[(2R)-tetrahydro-2-f uranylmethyl]urea

  • Molecular FormulaC43H60N2O5
  • Average mass684.947 Da
  • Monoisotopic mass684.450195 Da
  • ChemSpider ID5158015

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

1-{[(1R,2S,5S,6S,9R,10R,15R)-17-(Cyclohexylcarbonyl)-5,13-dihydroxy-6,10-dimethylpentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dien-5-yl]methyl}-3-[(1R)-1-phenylethyl]-1-[(2R)-tetrahydro-2-f uranylmethyl]harnstoff [German] [ACD/IUPAC Name]
1-{[(1R,2S,5S,6S,9R,10R,15R)-17-(Cyclohexylcarbonyl)-5,13-dihydroxy-6,10-dimethylpentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dien-5-yl]methyl}-3-[(1R)-1-phenylethyl]-1-[(2R)-tetrahydro-2-f uranylmethyl]urea [ACD/IUPAC Name]
1-{[(1R,2S,5S,6S,9R,10R,15R)-17-(Cyclohexylcarbonyl)-5,13-dihydroxy-6,10-diméthylpentacyclo[13.2.2.01,9.02,6.010,15]nonadéca-16,18-dién-5-yl]méthyl}-3-[(1R)-1-phényléthyl]-1-[(2R)-tétrahydro-2-f uranylméthyl]urée [French] [ACD/IUPAC Name]
Urea, N-[[(5R,8R,9R,10R,13S,14S,17S)-7-(cyclohexylcarbonyl)-1,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-3,17-dihydroxy-10,13-dimethyl-5,8-etheno-2H-cyclopenta[a]phenanthren-17-yl]methyl]-N'-[(1R)-1-ph enylethyl]-N-[[(2R)-tetrahydro-2-furanyl]methyl]- [ACD/Index Name]
SES1_001605

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

Density: 1.2±0.1 g/cm3
Boiling Point: 850.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.5±3.0 kJ/mol
Flash Point: 467.9±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 195.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 38635.16
ACD/KOC (pH 5.5): 66826.00
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 38634.02
ACD/KOC (pH 7.4): 66824.02
Polar Surface Area: 99 Å2
Polarizability: 77.7±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 558.2±5.0 cm3

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