ChemSpider 2D Image | [(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-4-[(2,3-Dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0~1,5~.0~7,9~.0~11,13~]hexadec-2-en-7-yl]methyl palmitate | C54H90O10

[(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-4-[(2,3-Dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-7-yl]methyl palmitate

  • Molecular FormulaC54H90O10
  • Average mass899.286 Da
  • Monoisotopic mass898.653381 Da
  • ChemSpider ID24689937

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

[(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-4-[(2,3-Dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-7-yl]methyl palmitate [ACD/IUPAC Name]
[(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-4-[(2,3-Dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-7-yl]methylp almitat [German] [ACD/IUPAC Name]
Hexadecanoic acid, [(1aR,2R,2aR,3aS,5R,5aS,8S,8aS,9S,9aS)-8-(2,3-dimethyl-1-oxobutoxy)-1a,2,2a,3a,4,5,8a,9-octahydro-8a,9-dihydroxy-3,3,5,7-tetramethyl-10-oxo-3a-[(1-oxododecyl)oxy]-3H-2,5a-methanocyc lopenta[4,5]cyclopropa[8,9]cyclodec[1,2-b]oxiren-9a(8H)-yl]methyl ester [ACD/Index Name]
Palmitate de [(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-4-[(2,3-diméthylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tétraméthyl-16-oxo-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadéc-2-én 
-7-yl]méthyle [French] [ACD/IUPAC Name]
[(1aR,2R,2aR,3aS,5R,5aS,8S,8aS,9S,9aS)-8-[(2,3-dimethylbutanoyl)oxy]-3a-(dodecanoyloxy)-8a,9-dihydroxy-3,3,5,7-tetramethyl-10-oxo-2,2a,3,3a,4,5,8a,9-octahydro-1aH-2,5a-methanocyclopenta[4,5]cyclopropa
[(1aR,2R,2aR,3aS,5R,5aS,8S,8aS,9S,9aS)-8-[(2,3-dimethylbutanoyl)oxy]-3a-(dodecanoyloxy)-8a,9-dihydroxy-3,3,5,7-tetramethyl-10-oxo-2,2a,3,3a,4,5,8a,9-octahydro-1aH-2,5a-methanocyclopenta[4,5]cyclopropa[8,9]cyclodeca[1,2-b]oxiren-9a(8H)-yl]methyl hexadecanoate
[8,9]cyclodeca[1,2-b]oxiren-9a(8H)-yl]methyl hexadecanoate
135928-39-1 [RN]
6,7-Epoxy-13-hydroxyingenol-3-(2,3-dimethylbutanoate)-13-dodecanoate-20-hexadecanoate
Hexadecanoic acid,(8-(2,3-dimethyl-1-oxobutoxy)- 1a,2,2a,3a,4,5,8a,9-octahydro-8a,9-dihydroxy-3,3,5,7- tetramethyl-10-oxo-3a-((1-oxododecyl)oxy)-3H-2,5a- methanocyclopenta(4,5)cyclopropa(8,9)cyclodec(1,2-b)oxiren- 9a(8H)-yl)methyl ester
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  • Miscellaneous

    • Chemical Class:

      A tetracyclic diterpenoid that is 6,7-epoxy-13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of <ital>Euphorbia kansui</ital>, it exhibits anti-cancerous activity. ChEBI CHEBI:66139
      A tetracyclic diterpenoid that is 6,7-epoxy-13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66139, CHEBI:66139

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

Density: 1.1±0.1 g/cm3
Boiling Point: 838.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.6±6.0 kJ/mol
Flash Point: 221.3±27.8 °C
Index of Refraction: 1.530
Molar Refractivity: 251.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 3
ACD/LogP: 17.21
ACD/LogD (pH 5.5): 16.55
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 16.55
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 149 Å2
Polarizability: 99.9±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 815.0±5.0 cm3

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