ChemSpider 2D Image | (3S,4S,5Z,8S,9R,11E)-14-(Ethylamino)-8,9,16-trihydroxy-3,4-dimethyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione | C21H27NO6

(3S,4S,5Z,8S,9R,11E)-14-(Ethylamino)-8,9,16-trihydroxy-3,4-dimethyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione

  • Molecular FormulaC21H27NO6
  • Average mass389.442 Da
  • Monoisotopic mass389.183838 Da
  • ChemSpider ID28651124

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,4S,5Z,8S,9R,11E)-14-(Ethylamino)-8,9,16-trihydroxy-3,4-dimethyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecin-1,7(8H)-dion [German] [ACD/IUPAC Name]
(3S,4S,5Z,8S,9R,11E)-14-(Ethylamino)-8,9,16-trihydroxy-3,4-dimethyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione [ACD/IUPAC Name]
(3S,4S,5Z,8S,9R,11E)-14-(Éthylamino)-8,9,16-trihydroxy-3,4-diméthyl-3,4,9,10-tétrahydro-1H-2-benzoxacyclotétradécine-1,7(8H)-dione [French] [ACD/IUPAC Name]
1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 14-(ethylamino)-3,4,9,10-tetrahydro-8,9,16-trihydroxy-3,4-dimethyl-, (3S,4S,5Z,8S,9R,11E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 680.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 365.3±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 105.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.69
ACD/KOC (pH 5.5): 1015.98
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 79.23
ACD/KOC (pH 7.4): 720.72
Polar Surface Area: 116 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 317.1±3.0 cm3

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