ChemSpider 2D Image | (2S,4S,4aS,5aR,6aS,7aR,9aS,10aR,11aS,13R,14S,16aR,17aS,18aR,19aS,20aR,21aS,22aR)-13-Heptyl-2-(3-hydroxypropyl)-4a,5a,17a,18a-tetramethyloctacosahydrooxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b ]pyrano[2''',3''':5'',6'']pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[2,3-f]oxepine-4,14-diol | C42H70O11

(2S,4S,4aS,5aR,6aS,7aR,9aS,10aR,11aS,13R,14S,16aR,17aS,18aR,19aS,20aR,21aS,22aR)-13-Heptyl-2-(3-hydroxypropyl)-4a,5a,17a,18a-tetramethyloctacosahydrooxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b ]pyrano[2''',3''':5'',6'']pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[2,3-f]oxepine-4,14-diol

  • Molecular FormulaC42H70O11
  • Average mass750.999 Da
  • Monoisotopic mass750.491821 Da
  • ChemSpider ID9654534

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(2S,4S,4aS,5aR,6aS,7aR,9aS,10aR,11aS,13R,14S,16aR,17aS,18aR,19aS,20aR,21aS,22aR)-13-Heptyl-2-(3-hydroxypropyl)-4a,5a,17a,18a-tetramethyloctacosahydrooxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b ]pyrano[2''',3''':5'',6'']pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[2,3-f]oxepin-4,14-diol [German] [ACD/IUPAC Name]
(2S,4S,4aS,5aR,6aS,7aR,9aS,10aR,11aS,13R,14S,16aR,17aS,18aR,19aS,20aR,21aS,22aR)-13-Heptyl-2-(3-hydroxypropyl)-4a,5a,17a,18a-tetramethyloctacosahydrooxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b ]pyrano[2''',3''':5'',6'']pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[2,3-f]oxepine-4,14-diol [ACD/IUPAC Name]
(2S,4S,4aS,5aR,6aS,7aR,9aS,10aR,11aS,13R,14S,16aR,17aS,18aR,19aS,20aR,21aS,22aR)-13-Heptyl-2-(3-hydroxypropyl)-4a,5a,17a,18a-tétraméthyloctacosahydrooxépino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b ]pyrano[2''',3''':5'',6'']pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[2,3-f]oxépine-4,14-diol [French] [ACD/IUPAC Name]
D-allo-D-allo-D-allo-D-allo-Octacositol, 1,5:4,8:7,11:10,14:13,18:17,21:20,24:23,28-octaanhydro-2,6,9,12,15,16,19,22,25,26-decadeoxy-28-C-heptyl-1-C-(3-hydroxypropyl)-4,8,18,20-tetra-C-methyl-, (1S,28 R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 824.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.3±6.0 kJ/mol
Flash Point: 452.4±34.3 °C
Index of Refraction: 1.513
Molar Refractivity: 197.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49315.52
ACD/KOC (pH 5.5): 79582.91
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49315.52
ACD/KOC (pH 7.4): 79582.91
Polar Surface Area: 135 Å2
Polarizability: 78.5±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 658.8±3.0 cm3

Click to predict properties on the Chemicalize site


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