ChemSpider 2D Image | (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-Hydroxy-1-methoxy-5b,8,8,11a,13a-pentamethyl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-3(1H)-one | C26H40O4

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

  • Molecular FormulaC26H40O4
  • Average mass416.593 Da
  • Monoisotopic mass416.292664 Da
  • ChemSpider ID23310842

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-Hydroxy-1-methoxy-5b,8,8,11a,13a-pentamethyl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-3(1H)-on [German] [ACD/IUPAC Name]
(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-Hydroxy-1-methoxy-5b,8,8,11a,13a-pentamethyl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-3(1H)-one [ACD/IUPAC Name]
(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-Hydroxy-1-méthoxy-5b,8,8,11a,13a-pentaméthyl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadécahydrochryséno[1,2-c]furan-3(1H)-one [French] [ACD/IUPAC Name]
Chryseno[1,2-c]furan-3(1H)-one, 5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-13-hydroxy-1-methoxy-5b,8,8,11a,13a-pentamethyl-, (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)- [ACD/Index Name]
12-O-deacetyl-12-epi-19-O-methylscalarin
12-O-deacetyl-epi-19-O-methylscalarin
CHEMBL251696

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±50.0 °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: 175.2±23.6 °C
Index of Refraction: 1.553
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 10300.51
ACD/KOC (pH 5.5): 25941.43
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10300.51
ACD/KOC (pH 7.4): 25941.43
Polar Surface Area: 56 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 365.6±5.0 cm3

Click to predict properties on the Chemicalize site


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