ChemSpider 2D Image | 12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin | C25H38O4

12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin

  • Molecular FormulaC25H38O4
  • Average mass402.567 Da
  • Monoisotopic mass402.277008 Da
  • ChemSpider ID23310840
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(5aS,5bR,7aR,8R,11aR,11bR,13R,13aS,13bR)-13-Hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-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]
(5aS,5bR,7aR,8R,11aR,11bR,13R,13aS,13bR)-13-Hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-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]
(5aS,5bR,7aR,8R,11aR,11bR,13R,13aS,13bR)-13-Hydroxy-8-(hydroxyméthyl)-5b,8,11a,13a-tétraméthyl-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]
(5aS,5bR,7aR,8R,11aR,11bR,13R,13aS,13bR)-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-Hexadecahydro-13-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethylchryseno[1,2-c]furan-3(1H)-one
12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin
957131-96-3 [RN]
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-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-, (5aS,5bR,7aR,8R,11aR,11bR,13R,13aS,13bR)- [ACD/Index Name]
CHEMBL251695
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68038
O-deacetyl-epi-deoxy-21-hydroxyscalarin
  • Miscellaneous
    • Chemical Class:

      A scalarane sesterterpenoid that is 12-<element>O</element>-deacetyl-12-<ital>epi</ital>-19-deoxy-scalarin substituted by an additional hydroxy group at position 21. It has been isolated from the spo nge, <ital>Hyattella</ital> species. ChEBI CHEBI:68038
      A scalarane sesterterpenoid that is 12-O-deacetyl-12-epi-19-deoxy-scalarin substituted by an additional hydroxy group at position 21. It has been isolated from the spo; nge, Hyattella species. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68038

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

Density: 1.2±0.1 g/cm3
Boiling Point: 561.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.0±6.0 kJ/mol
Flash Point: 187.1±23.6 °C
Index of Refraction: 1.573
Molar Refractivity: 112.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1363.95
ACD/KOC (pH 5.5): 6102.22
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1363.95
ACD/KOC (pH 7.4): 6102.22
Polar Surface Area: 67 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 340.1±5.0 cm3

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