ChemSpider 2D Image | 1-{[(2S,5S,6S,13S)-17-(Cyclohexylcarbonyl)-5,13-dihydroxy-6,10-dimethyltricyclo[13.2.2.0~2,6~]nonadeca-1(17),9,15,18-tetraen-5-yl]methyl}-3-[(1R)-1-phenylethyl]-1-[(2R)-tetrahydro-2-furanylmethyl]urea | C43H60N2O5

1-{[(2S,5S,6S,13S)-17-(Cyclohexylcarbonyl)-5,13-dihydroxy-6,10-dimethyltricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraen-5-yl]methyl}-3-[(1R)-1-phenylethyl]-1-[(2R)-tetrahydro-2-furanylmethyl]urea

  • Molecular FormulaC43H60N2O5
  • Average mass684.947 Da
  • Monoisotopic mass684.450195 Da
  • ChemSpider ID5159521

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1-{[(2S,5S,6S,13S)-17-(Cyclohexylcarbonyl)-5,13-dihydroxy-6,10-dimethyltricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraen-5-yl]methyl}-3-[(1R)-1-phenylethyl]-1-[(2R)-tetrahydro-2-furanylmethyl]harn 
stoff [German] [ACD/IUPAC Name]
1-{[(2S,5S,6S,13S)-17-(Cyclohexylcarbonyl)-5,13-dihydroxy-6,10-dimethyltricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraen-5-yl]methyl}-3-[(1R)-1-phenylethyl]-1-[(2R)-tetrahydro-2-furanylmethyl]urea [ACD/IUPAC Name]
1-{[(2S,5S,6S,13S)-17-(Cyclohexylcarbonyl)-5,13-dihydroxy-6,10-diméthyltricyclo[13.2.2.02,6]nonadéca-1(17),9,15,18-tétraén-5-yl]méthyl}-3-[(1R)-1-phényléthyl]-1-[(2R)-tétrahydro-2-furanylméthyl]urée [French] [ACD/IUPAC Name]
Urea, N-[[(1S,3aS,9S,15aS)-5-(cyclohexylcarbonyl)-2,3,3a,8,9,10,11,14,15,15a-decahydro-1,9-dihydroxy-12,15a-dimethyl-4,7-etheno-1H-cyclopentacyclotetradecen-1-yl]methyl]-N'-[(1R)-1-phenylethyl]-N-[[(2 R)-tetrahydro-2-furanyl]methyl]- [ACD/Index Name]
SES1_003165

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

Density: 1.1±0.1 g/cm3
Boiling Point: 852.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.9±3.0 kJ/mol
Flash Point: 469.5±34.3 °C
Index of Refraction: 1.569
Molar Refractivity: 198.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.03
ACD/LogD (pH 5.5): 7.72
ACD/BCF (pH 5.5): 435220.69
ACD/KOC (pH 5.5): 378233.69
ACD/LogD (pH 7.4): 7.72
ACD/BCF (pH 7.4): 435207.31
ACD/KOC (pH 7.4): 378222.06
Polar Surface Area: 99 Å2
Polarizability: 78.8±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 606.9±3.0 cm3

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