ChemSpider 2D Image | 23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin | C27H42O5

23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin

  • Molecular FormulaC27H42O5
  • Average mass446.619 Da
  • Monoisotopic mass446.303223 Da
  • ChemSpider ID26348092

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

[(1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-1,13-Dihydroxy-5b,8,8,13a-tetramethyl-1,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-11a(3H)-yl]methyl acetate [ACD/IUPAC Name]
[(1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-1,13-Dihydroxy-5b,8,8,13a-tetramethyl-1,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-11a(3H)-yl]methyl-acetat [German] [ACD/IUPAC Name]
1273321-35-9 [RN]
23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin
Acétate de [(1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-1,13-dihydroxy-5b,8,8,13a-tétraméthyl-1,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadécahydrochryséno[1,2-c]furan-11a(3H)-yl]méthyle [French] [ACD/IUPAC Name]
Chryseno[1,2-c]furan-1,13(3H)-diol, 11a-[(acetyloxy)methyl]-1,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-5b,8,8,13a-tetramethyl-, (1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-
Chryseno[1,2-c]furan-1,13-diol, 11a-[(acetyloxy)methyl]-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-5b,8,8,13a-tetramethyl-, (1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)- [ACD/Index Name]
rel-[(1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-1,13-dihydroxy-5b,8,8,13a-tetramethyl-1,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-11a(3H)-yl]methyl acetate
  • Miscellaneous

    • Chemical Class:

      A scalarane sesterterpenoid that is 23-acetoxy-12-<ital>epi</ital>-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group. It has been isolated from the sponge, <ital> Hyattella</ital> species. ChEBI CHEBI:68043
      A scalarane sesterterpenoid that is 23-acetoxy-12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group. It has been isolated from the sponge, ; Hyattella species . ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68043
      A scalarane sesterterpenoid that is 23-acetoxy-12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group. It has been isolated from the sponge, Hyattella species. ChEBI CHEBI:68043

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.5±6.0 kJ/mol
Flash Point: 176.2±23.6 °C
Index of Refraction: 1.563
Molar Refractivity: 123.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3077.31
ACD/KOC (pH 5.5): 10925.16
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3077.29
ACD/KOC (pH 7.4): 10925.11
Polar Surface Area: 76 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 378.9±5.0 cm3

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