ChemSpider 2D Image | Methyl (2Z,4E,6S,7S,8R,9R,10S,11R,12R,13S,14E)-7,9,11-triacetoxy-15-{[(2S)-7-amino-5-hydroxy-2,4-dimethyl-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-13-methoxy-2,6,8,10,12-pentamethy l-2,4,14-pentadecatrienoate | C42H53NO15

Methyl (2Z,4E,6S,7S,8R,9R,10S,11R,12R,13S,14E)-7,9,11-triacetoxy-15-{[(2S)-7-amino-5-hydroxy-2,4-dimethyl-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-13-methoxy-2,6,8,10,12-pentamethy l-2,4,14-pentadecatrienoate

  • Molecular FormulaC42H53NO15
  • Average mass811.868 Da
  • Monoisotopic mass811.341492 Da
  • ChemSpider ID17231886

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13S,14E)-7,9,11-Triacétoxy-15-{[(2S)-7-amino-5-hydroxy-2,4-diméthyl-1,6,9-trioxo-1,2,6,9-tétrahydronaphto[2,1-b]furan-2-yl]oxy}-13-méthoxy-2,6,8,10,12-pentaméthyl-2,4,14 -pentadécatriénoate de méthyle [French] [ACD/IUPAC Name]
2,4,14-Pentadecatrienoic acid, 7,9,11-tris(acetyloxy)-15-[[(2S)-7-amino-1,2,6,9-tetrahydro-5-hydroxy-2,4-dimethyl-1,6,9-trioxonaphtho[2,1-b]furan-2-yl]oxy]-13-methoxy-2,6,8,10,12-pentamethyl-, methyl ester, (2Z,4E,6S,7S,8R,9R,10S,11R,12R,13S,14E)- [ACD/Index Name]
Methyl (2Z,4E,6S,7S,8R,9R,10S,11R,12R,13S,14E)-7,9,11-triacetoxy-15-{[(2S)-7-amino-5-hydroxy-2,4-dimethyl-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-13-methoxy-2,6,8,10,12-pentamethy l-2,4,14-pentadecatrienoate [ACD/IUPAC Name]
Methyl-(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13S,14E)-7,9,11-triacetoxy-15-{[(2S)-7-amino-5-hydroxy-2,4-dimethyl-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-13-methoxy-2,6,8,10,12-pentamethy l-2,4,14-pentadecatrienoat [German] [ACD/IUPAC Name]
METHYL (2Z,4E,6S,7S,8R,9R,10S,11R,12R,13S,14E)-7,9,11-TRIS(ACETYLOXY)-15-{[(2S)-7-AMINO-5-HYDROXY-2,4-DIMETHYL-1,6,9-TRIOXONAPHTHO[2,1-B]FURAN-2-YL]OXY}-13-METHOXY-2,6,8,10,12-PENTAMETHYLPENTADECA-2,4,14-TRIENOATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 881.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.5±3.0 kJ/mol
Flash Point: 487.1±34.3 °C
Index of Refraction: 1.568
Molar Refractivity: 206.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 379.94
ACD/KOC (pH 5.5): 1246.37
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 8.10
ACD/KOC (pH 7.4): 26.58
Polar Surface Area: 230 Å2
Polarizability: 81.9±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 631.3±5.0 cm3

Click to predict properties on the Chemicalize site


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