ChemSpider 2D Image | (3S,7S)-7,14,16-Trihydroxy-3-methyl(6,6,7,8,8-~2~H_5_)-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one | C18H21D5O5

(3S,7S)-7,14,16-Trihydroxy-3-methyl(6,6,7,8,8-2H5)-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one

  • Molecular FormulaC18H21D5O5
  • Average mass327.427 Da
  • Monoisotopic mass327.209412 Da
  • ChemSpider ID107444018

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3S,7S)-7,14,16-Trihydroxy-3-methyl(6,6,7,8,8-2H5)-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-on [German] [ACD/IUPAC Name]
(3S,7S)-7,14,16-Trihydroxy-3-methyl(6,6,7,8,8-2H5)-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one [ACD/IUPAC Name]
(3S,7S)-7,14,16-Trihydroxy-3-méthyl(6,6,7,8,8-2H5)-3,4,5,6,7,8,9,10,11,12-décahydro-1H-2-benzoxacyclotétradécin-1-one [French] [ACD/IUPAC Name]
1H-2-Benzoxacyclotetradecin-1-one-6,7,8-d3, 3,4,5,6,7,8,9,10,11,12-decahydro-6,8-d2-7,14,16-trihydroxy-3-methyl-, (3S,7S)- [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: 576.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 207.9±23.6 °C
Index of Refraction: 1.536
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 832.95
ACD/KOC (pH 5.5): 4281.51
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 606.44
ACD/KOC (pH 7.4): 3117.20
Polar Surface Area: 87 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 279.5±3.0 cm3

Click to predict properties on the Chemicalize site


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