ChemSpider 2D Image | (3R,4S,5S,6R,7R,9S,11R,12S,13S,15R,16S,17S,18R,20S,21S,24E,26Z,28R)-3,4,16,17-Tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1~5,9~.0~4,11~.0~7 ,12~.0~7,18~.0~13,15~.0~17,21~]tetratriaconta-24,26-dien-28-yl benzoate | C46H54O13

(3R,4S,5S,6R,7R,9S,11R,12S,13S,15R,16S,17S,18R,20S,21S,24E,26Z,28R)-3,4,16,17-Tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.15,9.04,11.07 ,12.07,18.013,15.017,21]tetratriaconta-24,26-dien-28-yl benzoate

  • Molecular FormulaC46H54O13
  • Average mass814.913 Da
  • Monoisotopic mass814.356445 Da
  • ChemSpider ID28638990

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 18 defined stereocentres

More details:

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

(3R,4S,5S,6R,7R,9S,11R,12S,13S,15R,16S,17S,18R,20S,21S,24E,26Z,28R)-3,4,16,17-Tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.15,9.04,11.07 ,12.07,18.013,15.017,21]tetratriaconta-24,26-dien-28-yl benzoate [ACD/IUPAC Name]
(3R,4S,5S,6R,7R,9S,11R,12S,13S,15R,16S,17S,18R,20S,21S,24E,26Z,28R)-3,4,16,17-Tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.15,9.04,11.07 ,12.07,18.013,15.017,21]tetratriaconta-24,26-dien-28-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (3R,4S,5S,6R,7R,9S,11R,12S,13S,15R,16S,17S,18R,20S,21S,24E,26Z,28R)-3,4,16,17-tétrahydroxy-15-(hydroxyméthyl)-3,6,20-triméthyl-23-oxo-9-phényl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.15,9 .04,11.07,12.07,18.013,15.017,21]tétratriaconta-24,26-dién-28-yle [French] [ACD/IUPAC Name]
rediocide G
  • Miscellaneous

    • Chemical Class:

      A diterpenoid of the class of daphnane-type terpenes. Isolated from <ital>Trigonostemon reidioides</ital>, it exhibits cytotoxicity against various cancer cell lines. ChEBI CHEBI:66296
      A diterpenoid of the class of daphnane-type terpenes. Isolated from Trigonostemon reidioides, it exhibits cytotoxicity against various cancer cell lines. ChEBI CHEBI:66296

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.675
Molar Refractivity: 210.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 4
ACD/LogP: 9.81
ACD/LogD (pH 5.5): 7.01
ACD/BCF (pH 5.5): 124969.53
ACD/KOC (pH 5.5): 154835.44
ACD/LogD (pH 7.4): 7.01
ACD/BCF (pH 7.4): 124966.38
ACD/KOC (pH 7.4): 154831.53
Polar Surface Area: 194 Å2
Polarizability: 83.5±0.5 10-24cm3
Surface Tension: 75.0±5.0 dyne/cm
Molar Volume: 560.6±5.0 cm3

Click to predict properties on the Chemicalize site


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