ChemSpider 2D Image | [(1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-3-{[(2E)-4-Acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-8-acetyl-11,12-dihydroxy-13-(methoxycarbonyl)-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.0~1,6~.0~2,13~]pentadec-9-yl]a cetic acid | C30H40O13

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

  • Molecular FormulaC30H40O13
  • Average mass608.631 Da
  • Monoisotopic mass608.246887 Da
  • ChemSpider ID23339880

  • 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

[(1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-3-{[(2E)-4-Acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-8-acetyl-11,12-dihydroxy-13-(methoxycarbonyl)-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.01,6.02,13]pentadec-9-yl]a
 cetic acid [ACD/IUPAC Name]
[(1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-3-{[(2E)-4-Acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-8-acetyl-11,12-dihydroxy-13-(methoxycarbonyl)-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.01,6.02,13]pentadec-9-yl]e
 ssigsäure [German] [ACD/IUPAC Name]
3,10-Ethano-1H-naphtho[1,8a-c]furan-3(5H)-carboxylic acid, 8-acetyl-4-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-9-(carboxymethyl)octahydro-11,12-dihydroxy-9-methyl-5-oxo-, 3-methyl es ter, (3R,3aS,4R,6aS,8R,9R,10R,10aS,11R,12S)- [ACD/Index Name]
Acide [(1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-3-{[(2E)-4-acétoxy-3,4-diméthyl-2-pentenoyl]oxy}-8-acétyl-11,12-dihydroxy-13-(méthoxycarbonyl)-9-méthyl-4-oxo-14-oxatétracyclo[8.5.0.01,6.02,13]pentadéc- ;9-yl]acétique [French] [ACD/IUPAC Name]
[(1R,2S,3R,3aR,4R,5R,6aS,9R,9aS,9bS)-5-acetyl-9-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-2,3-dihydroxy-1-(methoxycarbonyl)-4-methyl-8-oxododecahydro-1,9b-(epoxymethano)phenalen-4-yl]acetic acid
3,10-ethano-1H-naphtho[1,8a-c]furan-9-acetic acid, 8-acetyl-4-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]decahydro-11,12-dihydroxy-3-(methoxycarbonyl)-9-methyl-5-oxo-, (3R,3aS,4R,6aS,8R,9R,10R,10aS,11R,12S)-
Bruceanic Acid C
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL500873/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 763.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 126.8±6.0 kJ/mol
Flash Point: 242.8±26.4 °C
Index of Refraction: 1.572
Molar Refractivity: 144.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.03
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 439.5±5.0 cm3

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