ChemSpider 2D Image | (7S,8R,9S,10S,15S,16S,19S,20R,23S,24R,26S,28S,30S,31S,32R,33S,34R,36S,38S,42S)-8,10,16,20,23,24,26,28,30,32,34,36,38-Tridecahydroxy-3,7,9,15,19,21,31,33-octamethyl-42-{(1R)-1-[(2R)-5-oxotetrahydro-2-f uranyl]ethyl}oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one | C55H94O17

(7S,8R,9S,10S,15S,16S,19S,20R,23S,24R,26S,28S,30S,31S,32R,33S,34R,36S,38S,42S)-8,10,16,20,23,24,26,28,30,32,34,36,38-Tridecahydroxy-3,7,9,15,19,21,31,33-octamethyl-42-{(1R)-1-[(2R)-5-oxotetrahydro-2-f uranyl]ethyl}oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one

  • Molecular FormulaC55H94O17
  • Average mass1027.325 Da
  • Monoisotopic mass1026.649048 Da
  • ChemSpider ID13166175

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 22 of 22 defined stereocentres

More details:

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

(7S,8R,9S,10S,15S,16S,19S,20R,23S,24R,26S,28S,30S,31S,32R,33S,34R,36S,38S,42S)-8,10,16,20,23,24,26,28,30,32,34,36,38-Tridecahydroxy-3,7,9,15,19,21,31,33-octamethyl-42-{(1R)-1-[(2R)-5-oxotetrahydro-2-f uranyl]ethyl}oxacyclodotetraconta-3,13,17,21,39-pentaen-2-on [German] [ACD/IUPAC Name]
(7S,8R,9S,10S,15S,16S,19S,20R,23S,24R,26S,28S,30S,31S,32R,33S,34R,36S,38S,42S)-8,10,16,20,23,24,26,28,30,32,34,36,38-Tridecahydroxy-3,7,9,15,19,21,31,33-octamethyl-42-{(1R)-1-[(2R)-5-oxotetrahydro-2-f uranyl]ethyl}oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one [ACD/IUPAC Name]
(7S,8R,9S,10S,15S,16S,19S,20R,23S,24R,26S,28S,30S,31S,32R,33S,34R,36S,38S,42S)-8,10,16,20,23,24,26,28,30,32,34,36,38-Tridécahydroxy-3,7,9,15,19,21,31,33-octaméthyl-42-{(1R)-1-[(2R)-5-oxotétrahydro-2-f uranyl]éthyl}oxacyclodotétraconta-3,13,17,21,39-pentaén-2-one [French] [ACD/IUPAC Name]
Oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one, 8,10,16,20,23,24,26,28,30,32,34,36,38-tridecahydroxy-3,7,9,15,19,21,31,33-octamethyl-42-[(1R)-1-[(2R)-tetrahydro-5-oxo-2-furanyl]ethyl]-, (7S,8R,9S,10 S,15S,16S,19S,20R,23S,24R,26S,28S,30S,31S,32R,33S,34R,36S,38S,42S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1157.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 193.1±6.0 kJ/mol
Flash Point: 315.0±27.8 °C
Index of Refraction: 1.522
Molar Refractivity: 274.6±0.3 cm3
#H bond acceptors: 17
#H bond donors: 13
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.61
ACD/KOC (pH 5.5): 134.46
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.61
ACD/KOC (pH 7.4): 134.46
Polar Surface Area: 316 Å2
Polarizability: 108.9±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 900.2±3.0 cm3

Click to predict properties on the Chemicalize site


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