ChemSpider 2D Image | 12-epi-19-O-methylscalarin | C28H42O5

12-epi-19-O-methylscalarin

  • Molecular FormulaC28H42O5
  • Average mass458.630 Da
  • Monoisotopic mass458.303223 Da
  • ChemSpider ID26348462
  • 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-(Acetyloxy)-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1-methoxy-5b,8,8,11a,13a-pentamethylchryseno[1,2-c]furan-3(1H)-one
(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-Methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl acetate [ACD/IUPAC Name]
(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-Methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl-acetat [German] [ACD/IUPAC Name]
12-epi-19-O-methylscalarin
957131-99-6 [RN]
Acétate de (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-méthoxy-5b,8,8,11a,13a-pentaméthyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadécahydrochryséno[1,2-c]furan-13-yle [French] [ACD/IUPAC Name]
Chryseno[1,2-c]furan-3(1H)-one, 13-(acetyloxy)-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1-methoxy-5b,8,8,11a,13a-pentamethyl-, (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)- [ACD/Index Name]
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68037
  • Miscellaneous
    • Chemical Class:

      A scalarane sesterterpenoid that is 12-<ital>epi</ital>-scalarin in which the hydorxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, <ital>Hyattella</ital> species. ChEBI CHEBI:68037
      A scalarane sesterterpenoid that is 12-epi-scalarin in which the hydorxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella ; species. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68037

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

Density: 1.1±0.1 g/cm3
Boiling Point: 547.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 231.4±30.2 °C
Index of Refraction: 1.540
Molar Refractivity: 126.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 48736.39
ACD/KOC (pH 5.5): 78912.84
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 48736.39
ACD/KOC (pH 7.4): 78912.84
Polar Surface Area: 62 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 403.3±5.0 cm3

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