ChemSpider 2D Image | (5S)-3-[(15R)-13,15-Dihydroxy-15-{(2R,5R)-5-[(1S)-1-hydroxytridecyl]tetrahydro-2-furanyl}-3-oxopentadecyl]-5-methyl-2(5H)-furanone | C37H66O7

(5S)-3-[(15R)-13,15-Dihydroxy-15-{(2R,5R)-5-[(1S)-1-hydroxytridecyl]tetrahydro-2-furanyl}-3-oxopentadecyl]-5-methyl-2(5H)-furanone

  • Molecular FormulaC37H66O7
  • Average mass622.916 Da
  • Monoisotopic mass622.480835 Da
  • ChemSpider ID23326541

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(5S)-3-[(15R)-13,15-Dihydroxy-15-{(2R,5R)-5-[(1S)-1-hydroxytridecyl]tetrahydro-2-furanyl}-3-oxopentadecyl]-5-methyl-2(5H)-furanon [German] [ACD/IUPAC Name]
(5S)-3-[(15R)-13,15-Dihydroxy-15-{(2R,5R)-5-[(1S)-1-hydroxytridecyl]tetrahydro-2-furanyl}-3-oxopentadecyl]-5-methyl-2(5H)-furanone [ACD/IUPAC Name]
(5S)-3-[(15R)-13,15-Dihydroxy-15-{(2R,5R)-5-[(1S)-1-hydroxytridécyl]tétrahydro-2-furanyl}-3-oxopentadécyl]-5-méthyl-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 3-[(15R)-13,15-dihydroxy-3-oxo-15-[(2R,5R)-tetrahydro-5-[(1S)-1-hydroxytridecyl]-2-furanyl]pentadecyl]-5-methyl-, (5S)- [ACD/Index Name]
(5S)-3-[(15R)-13,15-dihydroxy-15-{(2R,5R)-5-[(1S)-1-hydroxytridecyl]tetrahydrofuran-2-yl}-3-oxopentadecyl]-5-methylfuran-2(5H)-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL508667/
tonkinin A

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

Density: 1.0±0.1 g/cm3
Boiling Point: 765.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.2±6.0 kJ/mol
Flash Point: 226.7±22.2 °C
Index of Refraction: 1.500
Molar Refractivity: 176.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 2
ACD/LogP: 7.89
ACD/LogD (pH 5.5): 8.22
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 709097.75
ACD/LogD (pH 7.4): 8.22
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 709097.75
Polar Surface Area: 113 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 600.7±3.0 cm3

Click to predict properties on the Chemicalize site


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