ChemSpider 2D Image | 1-[(7R,8R,9R)-9-[(1R)-1,2-Dihydroxyethyl]-7,8-dihydroxy-3,4,6,7,8,9,11,12,13,14-decahydro-1,10,5-benzodioxazacyclohexadecin-5(2H)-yl]-4-(1H-pyrazol-1-yl)-1-butanone | C26H39N3O7

1-[(7R,8R,9R)-9-[(1R)-1,2-Dihydroxyethyl]-7,8-dihydroxy-3,4,6,7,8,9,11,12,13,14-decahydro-1,10,5-benzodioxazacyclohexadecin-5(2H)-yl]-4-(1H-pyrazol-1-yl)-1-butanone

  • Molecular FormulaC26H39N3O7
  • Average mass505.604 Da
  • Monoisotopic mass505.278809 Da
  • ChemSpider ID80831762

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-[(7R,8R,9R)-9-[(1R)-1,2-Dihydroxyethyl]-7,8-dihydroxy-3,4,6,7,8,9,11,12,13,14-decahydro-1,10,5-benzodioxazacyclohexadecin-5(2H)-yl]-4-(1H-pyrazol-1-yl)-1-butanon [German] [ACD/IUPAC Name]
1-[(7R,8R,9R)-9-[(1R)-1,2-Dihydroxyethyl]-7,8-dihydroxy-3,4,6,7,8,9,11,12,13,14-decahydro-1,10,5-benzodioxazacyclohexadecin-5(2H)-yl]-4-(1H-pyrazol-1-yl)-1-butanone [ACD/IUPAC Name]
1-[(7R,8R,9R)-9-[(1R)-1,2-Dihydroxyéthyl]-7,8-dihydroxy-3,4,6,7,8,9,11,12,13,14-décahydro-1,10,5-benzodioxazacyclohexadécin-5(2H)-yl]-4-(1H-pyrazol-1-yl)-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-3,4,6,7,8,9,11,12,13,14-decahydro-7,8-dihydroxy-1,10,5-benzodioxaazacyclohexadecin-5(2H)-yl]-4-(1H-pyrazol-1-yl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 775.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.4±3.0 kJ/mol
Flash Point: 422.8±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 132.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.13
ACD/KOC (pH 5.5): 156.01
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.14
ACD/KOC (pH 7.4): 156.08
Polar Surface Area: 138 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 390.8±7.0 cm3

Click to predict properties on the Chemicalize site


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