ChemSpider 2D Image | (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,51R,53R,55R)-5,10,25-Tris(hydroxymethyl)-15,20,30,35,40-pentakis[(2-hydroxypropoxy)methyl]-2,4,7,9,12,14,17,19,22,24,27 ,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~.2~33,36~]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol | C63H110O45

(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,51R,53R,55R)-5,10,25-Tris(hydroxymethyl)-15,20,30,35,40-pentakis[(2-hydroxypropoxy)methyl]-2,4,7,9,12,14,17,19,22,24,27 ,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

  • Molecular FormulaC63H110O45
  • Average mass1587.521 Da
  • Monoisotopic mass1586.631958 Da
  • ChemSpider ID2015331

  • defined stereocentres - 24 of 45 defined stereocentres

More details:

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

(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,51R,53R,55R)-5,10,25-Tris(hydroxymethyl)-15,20,30,35,40-pentakis[(2-hydroxypropoxy)methyl]-2,4,7,9,12,14,17,19,22,24,27 ;,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol [German] [ACD/IUPAC Name]
(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,51R,53R,55R)-5,10,25-Tris(hydroxymethyl)-15,20,30,35,40-pentakis[(2-hydroxypropoxy)methyl]-2,4,7,9,12,14,17,19,22,24,27 ;,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol [ACD/IUPAC Name]
(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,51R,53R,55R)-5,10,25-Tris(hydroxyméthyl)-15,20,30,35,40-pentakis[(2-hydroxypropoxy)méthyl]-2,4,7,9,12,14,17,19,22,24,27 ;,29,32,34,37,39-hexadécaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadécol [French] [ACD/IUPAC Name]

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: 1.557
Molar Refractivity: 347.9±0.3 cm3
#H bond acceptors: 45
#H bond donors: 24
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -8.72
ACD/LogD (pH 5.5): -9.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 679 Å2
Polarizability: 137.9±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 1079.9±3.0 cm3

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