ChemSpider 2D Image | (1aS,3S,4R,5S,7R,7aS,8R,9R,10aR,12R,12aS)-5-Isobutoxy-2,2,9,12-tetramethyl-6-methylene-11-oxotetradecahydro-10aH-cyclopenta[5,6]cyclododeca[1,2-b]oxirene-3,4,7,8,9,10a-hexayl hexaacetate | C36H52O15

(1aS,3S,4R,5S,7R,7aS,8R,9R,10aR,12R,12aS)-5-Isobutoxy-2,2,9,12-tetramethyl-6-methylene-11-oxotetradecahydro-10aH-cyclopenta[5,6]cyclododeca[1,2-b]oxirene-3,4,7,8,9,10a-hexayl hexaacetate

  • Molecular FormulaC36H52O15
  • Average mass724.789 Da
  • Monoisotopic mass724.330627 Da
  • ChemSpider ID8756131

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1aS,3S,4R,5S,7R,7aS,8R,9R,10aR,12R,12aS)-2,2,9,12-tetramethyl-6-methylidene-5-(2-methylpropoxy)-11-oxotetradecahydro-10aH-cyclopenta[5,6]cyclododeca[1,2-b]oxirene-3,4,7,8,9,10a-hexayl hexaacetate
(1aS,3S,4R,5S,7R,7aS,8R,9R,10aR,12R,12aS)-5-Isobutoxy-2,2,9,12-tetramethyl-6-methylen-11-oxotetradecahydro-10aH-cyclopenta[5,6]cyclododeca[1,2-b]oxiren-3,4,7,8,9,10a-hexayl-hexaacetat [German] [ACD/IUPAC Name]
(1aS,3S,4R,5S,7R,7aS,8R,9R,10aR,12R,12aS)-5-Isobutoxy-2,2,9,12-tetramethyl-6-methylene-11-oxotetradecahydro-10aH-cyclopenta[5,6]cyclododeca[1,2-b]oxirene-3,4,7,8,9,10a-hexayl hexaacetate [ACD/IUPAC Name]
11H-Cyclopenta[5,6]cyclododec[1,2-b]oxiren-11-one, 3,4,7,8,9,10a-hexakis(acetyloxy)tetradecahydro-2,2,9,12-tetramethyl-6-methylene-5-(2-methylpropoxy)-, (1aS,3S,4R,5S,7R,7aS,8R,9R,10aR,12R,12aS)- [ACD/Index Name]
Hexaacétate de (1aS,3S,4R,5S,7R,7aS,8R,9R,10aR,12R,12aS)-5-isobutoxy-2,2,9,12-tétraméthyl-6-méthylène-11-oxotétradécahydro-10aH-cyclopenta[5,6]cyclododéca[1,2-b]oxirène-3,4,7,8,9,10a-hexayle [French] [ACD/IUPAC Name]
Acetic acid 8,9,12,14,15-pentaacetoxy-10-isobutoxy-3,7,7,15-tetramethyl-11-methylene-2-oxo-5-oxa-tricyclo[11.3.0.0*4,6*]hexadec-1-yl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 696.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 279.8±31.5 °C
Index of Refraction: 1.514
Molar Refractivity: 176.7±0.4 cm3
#H bond acceptors: 15
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1995.46
ACD/KOC (pH 5.5): 8012.50
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1995.46
ACD/KOC (pH 7.4): 8012.50
Polar Surface Area: 197 Å2
Polarizability: 70.0±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 586.6±5.0 cm3

Click to predict properties on the Chemicalize site


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