ChemSpider 2D Image | (3S,5aS,5bR,7aS,11aS,11bS,13R,13aS)-11a-Ethyl-13-hydroxy-3,5b,8,8,13a-pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-1(3H)-one | C27H42O3

(3S,5aS,5bR,7aS,11aS,11bS,13R,13aS)-11a-Ethyl-13-hydroxy-3,5b,8,8,13a-pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-1(3H)-one

  • Molecular FormulaC27H42O3
  • Average mass414.621 Da
  • Monoisotopic mass414.313385 Da
  • ChemSpider ID35516627

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,5aS,5bR,7aS,11aS,11bS,13R,13aS)-11a-Ethyl-13-hydroxy-3,5b,8,8,13a-pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
(3S,5aS,5bR,7aS,11aS,11bS,13R,13aS)-11a-Ethyl-13-hydroxy-3,5b,8,8,13a-pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-1(3H)-one [ACD/IUPAC Name]
(3S,5aS,5bR,7aS,11aS,11bS,13R,13aS)-11a-Éthyl-13-hydroxy-3,5b,8,8,13a-pentaméthyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadécahydrochryséno[1,2-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
Chryseno[1,2-c]furan-1(3H)-one, 11a-ethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydro-13-hydroxy-3,5b,8,8,13a-pentamethyl-, (3S,5aS,5bR,7aS,11aS,11bS,13R,13aS)- [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: 538.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.8±6.0 kJ/mol
Flash Point: 206.4±19.5 °C
Index of Refraction: 1.551
Molar Refractivity: 119.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 7.01
ACD/BCF (pH 5.5): 125459.09
ACD/KOC (pH 5.5): 155269.38
ACD/LogD (pH 7.4): 7.01
ACD/BCF (pH 7.4): 125459.09
ACD/KOC (pH 7.4): 155269.38
Polar Surface Area: 47 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 374.9±5.0 cm3

Click to predict properties on the Chemicalize site


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