ChemSpider 2D Image | 12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin | C26H42O3

12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin

  • Molecular FormulaC26H42O3
  • Average mass402.610 Da
  • Monoisotopic mass402.313385 Da
  • ChemSpider ID26343686
  • 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,13bS)-1-Methoxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-ol [German] [ACD/IUPAC Name]
(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-Methoxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-ol [ACD/IUPAC Name]
(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-Méthoxy-5b,8,8,11a,13a-pentaméthyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadécahydrochryséno[1,2-c]furan-13-ol [French] [ACD/IUPAC Name]
12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin
Chryseno[1,2-c]furan-13-ol, 1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1-methoxy-5b,8,8,11a,13a-pentamethyl-, (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)- [ACD/Index Name]
12-O-deacetoxyl-19-O-methydeoxoscalarin
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68040
  • Miscellaneous
    • Chemical Class:

      A scalarane sesterterpenoid that is 12-<ital>epi</ital>-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group while the hydroxy group at position 19 is replaced by a m ethoxy group. It has been isolated from the sponge, <ital>Hyattella</ital> species. ChEBI CHEBI:68040
      A scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group while the hydroxy group at position 19 is replaced by a m; ethoxy grou p. It has been isolated from the sponge, Hyattella species. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68040

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 488.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.9±6.0 kJ/mol
Flash Point: 249.0±28.7 °C
Index of Refraction: 1.546
Molar Refractivity: 116.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37468.69
ACD/KOC (pH 5.5): 65375.55
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37468.69
ACD/KOC (pH 7.4): 65375.55
Polar Surface Area: 39 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 368.7±5.0 cm3

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