ChemSpider 2D Image | (5S,7S,8R,10S,11S,12R,13E,16S)-16-[(2R,3E,7E)-6,10-Dimethyl-3,7,9-undecatrien-2-yl]-5,7,10,11,12-pentahydroxy-8-methyloxacyclohexadec-13-en-2-one | C29H48O7

(5S,7S,8R,10S,11S,12R,13E,16S)-16-[(2R,3E,7E)-6,10-Dimethyl-3,7,9-undecatrien-2-yl]-5,7,10,11,12-pentahydroxy-8-methyloxacyclohexadec-13-en-2-one

  • Molecular FormulaC29H48O7
  • Average mass508.687 Da
  • Monoisotopic mass508.339996 Da
  • ChemSpider ID30771288
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres


More details:






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

(5S,7S,8R,10S,11S,12R,13E,16S)-16-[(2R,3E,7E)-6,10-Dimethyl-3,7,9-undecatrien-2-yl]-5,7,10,11,12-pentahydroxy-8-methyloxacyclohexadec-13-en-2-on [German] [ACD/IUPAC Name]
(5S,7S,8R,10S,11S,12R,13E,16S)-16-[(2R,3E,7E)-6,10-Dimethyl-3,7,9-undecatrien-2-yl]-5,7,10,11,12-pentahydroxy-8-methyloxacyclohexadec-13-en-2-one [ACD/IUPAC Name]
(5S,7S,8R,10S,11S,12R,13E,16S)-16-[(2R,3E,7E)-6,10-Diméthyl-3,7,9-undécatrién-2-yl]-5,7,10,11,12-pentahydroxy-8-méthyloxacyclohexadéc-13-én-2-one [French] [ACD/IUPAC Name]
Oxacyclohexadec-13-en-2-one, 5,7,10,11,12-pentahydroxy-8-methyl-16-[(1R,2E,6E)-1,5,9-trimethyl-2,6,8-decatrien-1-yl]-, (5S,7S,8R,10S,11S,12R,13E,16S)- [ACD/Index Name]
ireomoteolide-4a

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

Density: 1.1±0.1 g/cm3
Boiling Point: 679.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.1±6.0 kJ/mol
Flash Point: 213.3±25.0 °C
Index of Refraction: 1.525
Molar Refractivity: 143.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 248.21
ACD/KOC (pH 5.5): 1802.26
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 248.21
ACD/KOC (pH 7.4): 1802.25
Polar Surface Area: 127 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 467.8±3.0 cm3

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