ChemSpider 2D Image | (1R,5S,6R,7R,10R,11R,14S,15S,18S,20R,21R)-20-Acetoxy-21-(beta-D-glucopyranosyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-[(2R)-3-methyl-2-butanyl]-17-oxapentacyclo[13.3.3.0~1,14~.0~2,11~.0~5,10~]henicos- 2-ene-6-carboxylic acid | C38H60O12

(1R,5S,6R,7R,10R,11R,14S,15S,18S,20R,21R)-20-Acetoxy-21-(β-D-glucopyranosyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-[(2R)-3-methyl-2-butanyl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos- 2-ene-6-carboxylic acid

  • Molecular FormulaC38H60O12
  • Average mass708.876 Da
  • Monoisotopic mass708.408447 Da
  • ChemSpider ID28639841

  • defined stereocentres - 16 of 17 defined stereocentres

More details:

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

(1R,5S,6R,7R,10R,11R,14S,15S,18S,20R,21R)-20-Acetoxy-21-(β-D-glucopyranosyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-[(2R)-3-methyl-2-butanyl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos- 2-en-6-carbonsäure [German] [ACD/IUPAC Name]
(1R,5S,6R,7R,10R,11R,14S,15S,18S,20R,21R)-20-Acetoxy-21-(β-D-glucopyranosyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-[(2R)-3-methyl-2-butanyl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos- 2-ene-6-carboxylic acid [ACD/IUPAC Name]
4H-1,4a-Propano-2H-phenanthro[1,2-c]pyran-7-carboxylic acid, 14-(acetyloxy)-8-[(1R)-1,2-dimethylpropyl]-15-(β-D-glucopyranosyloxy)-1,6,6a,7,8,9,10,10a,10b,11,12,12a-dodecahydro-4-hydroxy-1,6a,8,10a -tetramethyl-, (1S,4S,4aR,6aS,7R,8R,10aR,10bR,12aS,14R,15R)- [ACD/Index Name]
Acide (1R,5S,6R,7R,10R,11R,14S,15S,18S,20R,21R)-20-acétoxy-21-(β-D-glucopyranosyloxy)-18-hydroxy-5,7,10,15-tétraméthyl-7-[(2R)-3-méthyl-2-butanyl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]hé nicos-2-ène-6-carboxylique [French] [ACD/IUPAC Name]
(1S,2R,3R,4aR,6aS,7R,8R,10aR,10bR,12aS)-3-acetoxy-2-(β-D-glucopyranosyloxy)-13-hydroxy-1,6a,8,10a-tetramethyl-8-[(2R)-3-methylbutan-2-yl]-1,3,4,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-2H-1,4a-(methanooxymethano)chrysene-7-carboxylic acid
Enfumafungin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 813.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.6±6.0 kJ/mol
Flash Point: 243.7±27.8 °C
Index of Refraction: 1.589
Molar Refractivity: 181.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 41.69
ACD/KOC (pH 5.5): 280.24
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.42
Polar Surface Area: 192 Å2
Polarizability: 72.0±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 538.8±5.0 cm3

Click to predict properties on the Chemicalize site


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