ChemSpider 2D Image | (1R,2R,3R,4S,5S,7R,8R,9R,10S,14R)-1,8,16-Triacetoxy-2-(glycoloyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0~3,7~.0~10,14~]hexadec-4-yl benzoate | C35H44O13

(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R)-1,8,16-Triacetoxy-2-(glycoloyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.03,7.010,14]hexadec-4-yl benzoate

  • Molecular FormulaC35H44O13
  • Average mass672.716 Da
  • Monoisotopic mass672.278198 Da
  • ChemSpider ID4439870

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R)-1,8,16-Triacetoxy-2-(glycoloyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.03,7.010,14]hexadec-4-yl benzoate [ACD/IUPAC Name]
(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R)-1,8,16-Triacetoxy-2-(glycoloyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.03,7.010,14]hexadec-4-yl-benzoat [German] [ACD/IUPAC Name]
Acetic acid, 2-hydroxy-, (3aS,4R,5R,5aR,7S,8S,8aR,9R,10R,11aR)-5,10,12-tris(acetyloxy)-8-(benzoyloxy)tetradecahydro-5a-hydroxy-2,2,4,7-tetramethyl-1-oxo-4,10-methano-1H-dicyclopenta[a,e]cyclononen-9-y l ester [ACD/Index Name]
Benzoate de (1R,2R,3R,4S,5S,7R,8R,9R,10S,14R)-1,8,16-triacétoxy-7-hydroxy-2-(2-hydroxyacétoxy)-5,9,12,12-tétraméthyl-13-oxotétracyclo[7.6.1.03,7.010,14]hexadéc-4-yle [French] [ACD/IUPAC Name]
(4S,5S,10S,2R,3R,7R,8R,14R)-1,8,16-Triacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenylcarbonyloxytetracyclo[7.6.1.0<3,7>.0<10,14>]hexadec-2-yl 2-hydroxyacetate

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

AIDS228373 [DBID]
AIDS-228373 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 696.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 209.6±25.0 °C
Index of Refraction: 1.578
Molar Refractivity: 165.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 254.83
ACD/KOC (pH 5.5): 1836.53
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 254.82
ACD/KOC (pH 7.4): 1836.49
Polar Surface Area: 189 Å2
Polarizability: 65.5±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 497.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement