ChemSpider 2D Image | (1S,3R)-3-[(3S,3aR,4S,6aS,7E,11R,14S,15aS)-11-Acetoxy-3-isobutyl-4,5,8-trimethyl-1,12,15-trioxo-2,3,3a,4,6a,9,10,11,12,13,14,15-dodecahydro-1H-cycloundeca[d]isoindol-14-yl]-1-methoxy-7-methyl-1,3-dihy dro-2-benzofuran-4,5,6-triyl triacetate | C42H53NO13

(1S,3R)-3-[(3S,3aR,4S,6aS,7E,11R,14S,15aS)-11-Acetoxy-3-isobutyl-4,5,8-trimethyl-1,12,15-trioxo-2,3,3a,4,6a,9,10,11,12,13,14,15-dodecahydro-1H-cycloundeca[d]isoindol-14-yl]-1-methoxy-7-methyl-1,3-dihy dro-2-benzofuran-4,5,6-triyl triacetate

  • Molecular FormulaC42H53NO13
  • Average mass779.869 Da
  • Monoisotopic mass779.351685 Da
  • ChemSpider ID40256735

  • 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

(1S,3R)-3-[(3S,3aR,4S,6aS,7E,11R,14S,15aS)-11-Acetoxy-3-isobutyl-4,5,8-trimethyl-1,12,15-trioxo-2,3,3a,4,6a,9,10,11,12,13,14,15-dodecahydro-1H-cycloundeca[d]isoindol-14-yl]-1-methoxy-7-methyl-1,3-dihy dro-2-benzofuran-4,5,6-triyl triacetate [ACD/IUPAC Name]
(1S,3R)-3-[(3S,3aR,4S,6aS,7E,11R,14S,15aS)-11-Acetoxy-3-isobutyl-4,5,8-trimethyl-1,12,15-trioxo-2,3,3a,4,6a,9,10,11,12,13,14,15-dodecahydro-1H-cycloundeca[d]isoindol-14-yl]-1-methoxy-7-methyl-1,3-dihy dro-2-benzofuran-4,5,6-triyl-triacetat [German] [ACD/IUPAC Name]
1H-Cycloundec[d]isoindole-1,12,15-trione, 11-(acetyloxy)-2,3,3a,4,6a,9,10,11,13,14-decahydro-4,5,8-trimethyl-3-(2-methylpropyl)-14-[(1R,3S)-5,6,7-tris(acetyloxy)-1,3-dihydro-3-methoxy-4-methyl-1-isobe nzofuranyl]-, (3S,3aR,4S,6aS,7E,11R,14S,15aS)- [ACD/Index Name]
Triacétate de (1S,3R)-3-[(3S,3aR,4S,6aS,7E,11R,14S,15aS)-11-acétoxy-3-isobutyl-4,5,8-triméthyl-1,12,15-trioxo-2,3,3a,4,6a,9,10,11,12,13,14,15-dodécahydro-1H-cycloundéca[d]isoindol-14-yl]-1-méthoxy-7-m éthyl-1,3-dihydro-2-benzofurane-4,5,6-triyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 846.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 122.9±3.0 kJ/mol
Flash Point: 465.5±34.3 °C
Index of Refraction: 1.569
Molar Refractivity: 199.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 461.07
ACD/KOC (pH 5.5): 2807.55
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 461.07
ACD/KOC (pH 7.4): 2807.55
Polar Surface Area: 187 Å2
Polarizability: 79.0±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 608.6±5.0 cm3

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