ChemSpider 2D Image | (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.
0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-3-O-methyl-4-O-{2,4,6-trideoxy-4-[(2-hydroxy-2-methylpropyl)(methyl)amino]-3-O-methyl-alpha-D-lyxo-hexopyranosyl}-alpha-L-arabino-hexopyranos
ide | C53H83NO14

(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8. 020,24]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-3-O-methyl-4-O-{2,4,6-trideoxy-4-[(2-hydroxy-2-methylpropyl)(methyl)amino]-3-O-methyl-α-D-lyxo-hexopyranosyl}-α-L-arabino-hexopyranos ide

  • Molecular FormulaC53H83NO14
  • Average mass958.224 Da
  • Monoisotopic mass957.581360 Da
  • ChemSpider ID8323387
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 20 of 20 defined stereocentres


More details:






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

(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8. 020,24]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-3-O-methyl-4-O-{2,4,6-trideoxy-4-[(2-hydroxy-2-methylpropyl)(methyl)amino]-3-O-methyl-α-D-lyxo-hexopyranosyl}-α-L-arabino-hexopyranos 
ide [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 976.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 161.3±6.0 kJ/mol
Flash Point: 544.2±34.3 °C
Index of Refraction: 1.568
Molar Refractivity: 257.7±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 700.48
ACD/KOC (pH 5.5): 937.10
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 32850.50
ACD/KOC (pH 7.4): 43947.37
Polar Surface Area: 173 Å2
Polarizability: 102.2±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 788.0±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement