ChemSpider 2D Image | Cyclohexyl[(2S,5S,6S,13S)-5-({[(2S)-2,3-dihydroxypropyl](1-naphthylmethyl)amino}methyl)-5,13-dihydroxy-6,10-dimethyltricyclo[13.2.2.0~2,6~]nonadeca-1(17),9,15,18-tetraen-17-yl]methanone | C43H57NO5

Cyclohexyl[(2S,5S,6S,13S)-5-({[(2S)-2,3-dihydroxypropyl](1-naphthylmethyl)amino}methyl)-5,13-dihydroxy-6,10-dimethyltricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraen-17-yl]methanone

  • Molecular FormulaC43H57NO5
  • Average mass667.916 Da
  • Monoisotopic mass667.423645 Da
  • ChemSpider ID5160166

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Cyclohexyl[(2S,5S,6S,13S)-5-({[(2S)-2,3-dihydroxypropyl](1-naphthylmethyl)amino}methyl)-5,13-dihydroxy-6,10-dimethyltricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraen-17-yl]methanon [German] [ACD/IUPAC Name]
Cyclohexyl[(2S,5S,6S,13S)-5-({[(2S)-2,3-dihydroxypropyl](1-naphthylmethyl)amino}methyl)-5,13-dihydroxy-6,10-dimethyltricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraen-17-yl]methanone [ACD/IUPAC Name]
Cyclohexyl[(2S,5S,6S,13S)-5-({[(2S)-2,3-dihydroxypropyl](1-naphtylméthyl)amino}méthyl)-5,13-dihydroxy-6,10-diméthyltricyclo[13.2.2.02,6]nonadéca-1(17),9,15,18-tétraén-17-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, cyclohexyl[(1S,3aS,9S,15aS)-1-[[[(2S)-2,3-dihydroxypropyl](1-naphthalenylmethyl)amino]methyl]-2,3,3a,8,9,10,11,14,15,15a-decahydro-1,9-dihydroxy-12,15a-dimethyl-4,7-etheno-1H-cyclopentacycl otetradecen-5-yl]- [ACD/Index Name]
SES1_003825

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

Density: 1.2±0.1 g/cm3
Boiling Point: 837.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.6±3.0 kJ/mol
Flash Point: 460.3±34.3 °C
Index of Refraction: 1.606
Molar Refractivity: 198.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 8.68
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 19400.72
ACD/KOC (pH 5.5): 14922.18
ACD/LogD (pH 7.4): 7.81
ACD/BCF (pH 7.4): 466804.56
ACD/KOC (pH 7.4): 359045.56
Polar Surface Area: 101 Å2
Polarizability: 78.5±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 573.9±3.0 cm3

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