ChemSpider 2D Image | 12-epi-19-O-methyldeoxoscalarin | C28H44O4

12-epi-19-O-methyldeoxoscalarin

  • Molecular FormulaC28H44O4
  • Average mass444.647 Da
  • Monoisotopic mass444.323975 Da
  • ChemSpider ID26344071

  • 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-yl acetate [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-yl-acetat [German] [ACD/IUPAC Name]
12-epi-19-O-methyldeoxoscalarin
Acétate de (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-yle [French] [ACD/IUPAC Name]
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-, acetate, (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)- [ACD/Index Name]
rel-(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-yl acetate
  • Miscellaneous

    • Chemical Class:

      A scalarane sesterterpenoid that is 12-<ital>epi</ital>-deoxoscalarin in which the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge,<ital>Hyattella</i tal> species. ChEBI CHEBI:68044
      A scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the hydroxy 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:68044

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

Density: 1.1±0.1 g/cm3
Boiling Point: 500.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 210.3±30.2 °C
Index of Refraction: 1.534
Molar Refractivity: 126.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.35
ACD/LogD (pH 5.5): 7.06
ACD/BCF (pH 5.5): 137621.16
ACD/KOC (pH 5.5): 165900.67
ACD/LogD (pH 7.4): 7.06
ACD/BCF (pH 7.4): 137621.16
ACD/KOC (pH 7.4): 165900.67
Polar Surface Area: 45 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 406.5±5.0 cm3

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