ChemSpider 2D Image | (7beta,12alpha,24E)-12-Acetoxy-28-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-7-hydroxy-3,11,15-trioxolanosta-8,24-dien-26-oic acid | C38H52O13

(7β,12α,24E)-12-Acetoxy-28-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-7-hydroxy-3,11,15-trioxolanosta-8,24-dien-26-oic acid

  • Molecular FormulaC38H52O13
  • Average mass716.812 Da
  • Monoisotopic mass716.340820 Da
  • ChemSpider ID59000160

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(7β,12α,24E)-12-Acetoxy-28-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-7-hydroxy-3,11,15-trioxolanosta-8,24-dien-26-oic acid [ACD/IUPAC Name]
(7β,12α,24E)-12-Acetoxy-28-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-7-hydroxy-3,11,15-trioxolanosta-8,24-dien-26-säure [German] [ACD/IUPAC Name]
Acide (7β,12α,24E)-12-acétoxy-28-{[(3S)-4-carboxy-3-hydroxy-3-méthylbutanoyl]oxy}-7-hydroxy-3,11,15-trioxolanosta-8,24-dién-26-oïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, mono[(7β,12α,24E)-12-(acetyloxy)-7,26-dihydroxy-3,11,15,26-tetraoxolanosta-8,24-dien-28-yl] ester, (3S)- [ACD/Index Name]
Ganoleucoin J

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

Density: 1.3±0.1 g/cm3
Boiling Point: 879.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.3±6.0 kJ/mol
Flash Point: 266.4±27.8 °C
Index of Refraction: 1.576
Molar Refractivity: 179.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.52
ACD/LogD (pH 7.4): -1.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 219 Å2
Polarizability: 71.1±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 542.0±5.0 cm3

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