ChemSpider 2D Image | (2R,3S,4S,4aR,16S,17aR,19R,20R,21S,21aR,22aS,24R,25S,26S,26aR,27aS)-3,4,20,21,25,26-Hexahydroxy-24-(hydroxymethyl)-2,19-dimethyl-16-pentyldocosahydro-2H,6H,17aH,22aH-tripyrano[2,3-b:2',3'-e:2'',3''-h] [1,4,7,10]tetraoxacyclohenicosin-6-one | C34H60O15

(2R,3S,4S,4aR,16S,17aR,19R,20R,21S,21aR,22aS,24R,25S,26S,26aR,27aS)-3,4,20,21,25,26-Hexahydroxy-24-(hydroxymethyl)-2,19-dimethyl-16-pentyldocosahydro-2H,6H,17aH,22aH-tripyrano[2,3-b:2',3'-e:2'',3''-h] [1,4,7,10]tetraoxacyclohenicosin-6-one

  • Molecular FormulaC34H60O15
  • Average mass708.831 Da
  • Monoisotopic mass708.393250 Da
  • ChemSpider ID24686838

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(2R,3S,4S,4aR,16S,17aR,19R,20R,21S,21aR,22aS,24R,25S,26S,26aR,27aS)-3,4,20,21,25,26-Hexahydroxy-24-(hydroxymethyl)-2,19-dimethyl-16-pentyldocosahydro-2H,6H,17aH,22aH-tripyrano[2,3-b:2',3'-e:2'',3''-h] [1,4,7,10]tetraoxacyclohenicosin-6-on [German] [ACD/IUPAC Name]
(2R,3S,4S,4aR,16S,17aR,19R,20R,21S,21aR,22aS,24R,25S,26S,26aR,27aS)-3,4,20,21,25,26-Hexahydroxy-24-(hydroxymethyl)-2,19-dimethyl-16-pentyldocosahydro-2H,6H,17aH,22aH-tripyrano[2,3-b:2',3'-e:2'',3''-h] [1,4,7,10]tetraoxacyclohenicosin-6-one [ACD/IUPAC Name]
(2R,3S,4S,4aR,16S,17aR,19R,20R,21S,21aR,22aS,24R,25S,26S,26aR,27aS)-3,4,20,21,25,26-Hexahydroxy-24-(hydroxyméthyl)-2,19-diméthyl-16-pentyldocosahydro-2H,6H,17aH,22aH-tripyrano[2,3-b:2',3'-e:2'',3''-h] [1,4,7,10]tétraoxacyclohénicosin-6-one [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 912.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.6±6.0 kJ/mol
Flash Point: 279.2±27.8 °C
Index of Refraction: 1.501
Molar Refractivity: 173.8±0.3 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 4
ACD/LogP: 7.58
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1021.78
ACD/KOC (pH 5.5): 4962.48
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1021.77
ACD/KOC (pH 7.4): 4962.41
Polar Surface Area: 223 Å2
Polarizability: 68.9±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 589.8±3.0 cm3

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