ChemSpider 2D Image | (+)-peloruside A | C27H48O11

(+)-peloruside A

  • Molecular FormulaC27H48O11
  • Average mass548.663 Da
  • Monoisotopic mass548.319641 Da
  • ChemSpider ID9528279
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


More details:



Featured data source



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

(+)-peloruside A
(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-Tetrahydroxy-7-[(2Z,4R)-4-(hydroxymethyl)-2-hexen-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-on [German] [ACD/IUPAC Name]
(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-Tetrahydroxy-7-[(2Z,4R)-4-(hydroxymethyl)-2-hexen-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one [ACD/IUPAC Name]
(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-Tétrahydroxy-7-[(2Z,4R)-4-(hydroxyméthyl)-2-hexén-2-yl]-3,9,15-triméthoxy-12,12-diméthyl-6,17-dioxabicyclo[11.3.1]heptadécan-5-one [French] [ACD/IUPAC Name]
peloruside A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 699.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.0±6.0 kJ/mol
Flash Point: 221.2±25.0 °C
Index of Refraction: 1.536
Molar Refractivity: 139.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.69
ACD/KOC (pH 5.5): 120.81
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.69
ACD/KOC (pH 7.4): 120.81
Polar Surface Area: 164 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 446.0±5.0 cm3

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