ChemSpider 2D Image | [(1R,3R,5R,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30R,31R,33R,35R,36S,37S,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48R,49S)-20,35-Bis{[4-(allyloxy)phenoxy]methyl}-36,37,38,39,40,41,42,43
,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontane-5,10,15,25,30-pentayl]pentame
thanol | C74H114O37

[(1R,3R,5R,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30R,31R,33R,35R,36S,37S,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48R,49S)-20,35-Bis{[4-(allyloxy)phenoxy]methyl}-36,37,38,39,40,41,42,43 ,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-5,10,15,25,30-pentayl]pentame thanol

  • Molecular FormulaC74H114O37
  • Average mass1595.675 Da
  • Monoisotopic mass1594.703857 Da
  • ChemSpider ID13101578
  • defined stereocentres - 35 of 35 defined stereocentres


More details:






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

[(1R,3R,5R,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30R,31R,33R,35R,36S,37S,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48R,49S)-20,35-Bis{[4-(allyloxy)phenoxy]methyl}-36,37,38,39,40,41,42,43 ;,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5,10,15,25,30-pentayl]pentamet hanol [German] [ACD/IUPAC Name]
[(1R,3R,5R,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30R,31R,33R,35R,36S,37S,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48R,49S)-20,35-Bis{[4-(allyloxy)phenoxy]methyl}-36,37,38,39,40,41,42,43 ;,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-5,10,15,25,30-pentayl]pentame thanol [ACD/IUPAC Name]
[(1R,3R,5R,6R,8R,10S,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30R,31R,33R,35R,36S,37S,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48R,49S)-20,35-Bis{[4-(allyloxy)phénoxy]méthyl}-36,37,38,39,40,41,42,43 ;,44,45,46,47,48,49-tétradécaméthoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tétradécaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatétracontane-5,10,15,25,30-pentayl]pentamé thanol [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.566
Molar Refractivity: 384.4±0.4 cm3
#H bond acceptors: 37
#H bond donors: 5
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 4
ACD/LogP: 13.37
ACD/LogD (pH 5.5): 7.13
ACD/BCF (pH 5.5): 153134.61
ACD/KOC (pH 5.5): 179082.31
ACD/LogD (pH 7.4): 7.13
ACD/BCF (pH 7.4): 153134.45
ACD/KOC (pH 7.4): 179082.13
Polar Surface Area: 397 Å2
Polarizability: 152.4±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 1177.7±5.0 cm3

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