ChemSpider 2D Image | (3R,4S,6S,8S,10R,12R,14R,16S,21E,23E,28R)-3-Hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one | C35H58O9

(3R,4S,6S,8S,10R,12R,14R,16S,21E,23E,28R)-3-Hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one

  • Molecular FormulaC35H58O9
  • Average mass622.830 Da
  • Monoisotopic mass622.408081 Da
  • ChemSpider ID65323082
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,28R)-3-Hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one [ACD/IUPAC Name]
(3R,4S,6S,8S,10R,12R,14R,16S,21E,23E,28R)-3-Hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-on [German] [ACD/IUPAC Name]
(3R,4S,6S,8S,10R,12R,14R,16S,21E,23E,28R)-3-Hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one [ACD/IUPAC Name]
(3R,4S,6S,8S,10R,12R,14R,16S,21E,23E,28R)-3-Hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-diméthyloxacyclooctacosa-17,19,21,23,25-pentaén-2-one [French] [ACD/IUPAC Name]
Oxacyclooctacosa-17,19,21,23,25-pentaen-2-one, 3-hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyl-, (3R,4S,6S,8S,10R,12R,14R,16S,21E,23E,28R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 849.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.3±6.0 kJ/mol
Flash Point: 259.1±27.8 °C
Index of Refraction: 1.517
Molar Refractivity: 172.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 216.22
ACD/KOC (pH 5.5): 1632.79
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 216.22
ACD/KOC (pH 7.4): 1632.79
Polar Surface Area: 168 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 571.2±3.0 cm3

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