ChemSpider 2D Image | [(1R,2S,3R,6R,8R,9R,10R,12S,13S)-3-{[(2E)-4-Acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-8-acetyl-11,12-dihydroxy-13-(methoxycarbonyl)-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.0~1,6~.0~2,13~]pentadec-9-yl]a cetic acid | C29H38O14

[(1R,2S,3R,6R,8R,9R,10R,12S,13S)-3-{[(2E)-4-Acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-8-acetyl-11,12-dihydroxy-13-(methoxycarbonyl)-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadec-9-yl]a cetic acid

  • Molecular FormulaC29H38O14
  • Average mass610.604 Da
  • Monoisotopic mass610.226135 Da
  • ChemSpider ID114545060

  • 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

[(1R,2S,3R,6R,8R,9R,10R,12S,13S)-3-{[(2E)-4-Acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-8-acetyl-11,12-dihydroxy-13-(methoxycarbonyl)-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadec-9-yl]a
 cetic acid [ACD/IUPAC Name]
[(1R,2S,3R,6R,8R,9R,10R,12S,13S)-3-{[(2E)-4-Acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-8-acetyl-11,12-dihydroxy-13-(methoxycarbonyl)-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadec-9-yl]e
 ssigsäure [German] [ACD/IUPAC Name]
2H-4,9b-(Epoxymethano)naphtho[1,8-bc]pyran-4(5H)-carboxylic acid, 8-acetyl-3-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-7-(carboxymethyl)octahydro-5,6-dihydroxy-7-methyl-2-oxo-, 4-meth yl ester, (3R,3aS,4S,5S,6aR,7R,8R,9aR,9bR)- [ACD/Index Name]
Acide [(1R,2S,3R,6R,8R,9R,10R,12S,13S)-3-{[(2E)-4-acétoxy-3,4-diméthyl-2-pentenoyl]oxy}-8-acétyl-11,12-dihydroxy-13-(méthoxycarbonyl)-9-méthyl-4-oxo-5,14-dioxatétracyclo[8.5.0.01,6.02,13]pentadéc- ;9-yl]acétique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 792.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.3±6.0 kJ/mol
Flash Point: 254.6±26.4 °C
Index of Refraction: 1.574
Molar Refractivity: 141.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.87
ACD/LogD (pH 7.4): -1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 429.4±5.0 cm3

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