ChemSpider 2D Image | (1aR,4R,5S,7R,7aS,8R,9R,10S,10aS,12S,12aR)-8,10a-Diacetoxy-4,9,10-trihydroxy-2,2,9,12-tetramethyl-6-methylene-3,11-dioxotetradecahydro-1aH-cyclopenta[5,6]cyclododeca[1,2-b]oxirene-5,7-diyl dibenzoate | C38H42O14

(1aR,4R,5S,7R,7aS,8R,9R,10S,10aS,12S,12aR)-8,10a-Diacetoxy-4,9,10-trihydroxy-2,2,9,12-tetramethyl-6-methylene-3,11-dioxotetradecahydro-1aH-cyclopenta[5,6]cyclododeca[1,2-b]oxirene-5,7-diyl dibenzoate

  • Molecular FormulaC38H42O14
  • Average mass722.732 Da
  • Monoisotopic mass722.257446 Da
  • ChemSpider ID24658453

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1aR,4R,5S,7R,7aS,8R,9R,10S,10aS,12S,12aR)-8,10a-Diacetoxy-4,9,10-trihydroxy-2,2,9,12-tetramethyl-6-methylen-3,11-dioxotetradecahydro-1aH-cyclopenta[5,6]cyclododeca[1,2-b]oxiren-5,7-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1aR,4R,5S,7R,7aS,8R,9R,10S,10aS,12S,12aR)-8,10a-Diacetoxy-4,9,10-trihydroxy-2,2,9,12-tetramethyl-6-methylene-3,11-dioxotetradecahydro-1aH-cyclopenta[5,6]cyclododeca[1,2-b]oxirene-5,7-diyl dibenzoate [ACD/IUPAC Name]
2H-Cyclopenta[5,6]cyclododec[1,2-b]oxirene-3,11(1aH,4H)-dione, 8,10a-bis(acetyloxy)-5,7-bis(benzoyloxy)decahydro-4,9,10-trihydroxy-2,2,9,12-tetramethyl-6-methylene-, (1aR,4R,5S,7R,7aS,8R,9R,10S,10aS,1 2S,12aR)- [ACD/Index Name]
Dibenzoate de (1aR,4R,5S,7R,7aS,8R,9R,10S,10aS,12S,12aR)-8,10a-diacétoxy-4,9,10-trihydroxy-2,2,9,12-tétraméthyl-6-méthylène-3,11-dioxotétradécahydro-1aH-cyclopenta[5,6]cyclododéca[1,2-b]oxirène-5,7-di yle [French] [ACD/IUPAC Name]
kansuinin B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 784.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.7±3.0 kJ/mol
Flash Point: 236.6±26.4 °C
Index of Refraction: 1.607
Molar Refractivity: 179.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 475.41
ACD/KOC (pH 5.5): 2869.79
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 475.36
ACD/KOC (pH 7.4): 2869.49
Polar Surface Area: 213 Å2
Polarizability: 71.0±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 518.7±5.0 cm3

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