ChemSpider 2D Image | (3S,4R,5Z,8S,9S,11E)-14-[(2,3-Dihydroxypropyl)amino]-8,9,16-trihydroxy-3,4-dimethyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione | C22H29NO8

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

  • Molecular FormulaC22H29NO8
  • Average mass435.468 Da
  • Monoisotopic mass435.189331 Da
  • ChemSpider ID76781795

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3S,4R,5Z,8S,9S,11E)-14-[(2,3-Dihydroxypropyl)amino]-8,9,16-trihydroxy-3,4-dimethyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecin-1,7(8H)-dion [German] [ACD/IUPAC Name]
(3S,4R,5Z,8S,9S,11E)-14-[(2,3-Dihydroxypropyl)amino]-8,9,16-trihydroxy-3,4-dimethyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione [ACD/IUPAC Name]
(3S,4R,5Z,8S,9S,11E)-14-[(2,3-Dihydroxypropyl)amino]-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-[(2,3-dihydroxypropyl)amino]-3,4,9,10-tetrahydro-8,9,16-trihydroxy-3,4-dimethyl-, (3S,4R,5Z,8S,9S,11E)- [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: 798.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.8±3.0 kJ/mol
Flash Point: 437.0±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 59.26
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 38.52
Polar Surface Area: 157 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 329.0±3.0 cm3

Click to predict properties on the Chemicalize site


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