ChemSpider 2D Image | (2E)-3-{(4aR,9bS)-8-[(16E)-2,2-Dimethyl-10-{[(2-methyl-2-propanyl)oxy]carbonyl}-4,15-dioxo-3-oxa-5,10,14-triazaheptadec-16-en-17-yl]-1,2,4,4a-tetrahydro-9bH-spiro[dibenzo[b,d]furan-3,2'-[1,3]dioxolan] -9b-yl}acrylic acid | C37H53N3O10

(2E)-3-{(4aR,9bS)-8-[(16E)-2,2-Dimethyl-10-{[(2-methyl-2-propanyl)oxy]carbonyl}-4,15-dioxo-3-oxa-5,10,14-triazaheptadec-16-en-17-yl]-1,2,4,4a-tetrahydro-9bH-spiro[dibenzo[b,d]furan-3,2'-[1,3]dioxolan] -9b-yl}acrylic acid

  • Molecular FormulaC37H53N3O10
  • Average mass699.831 Da
  • Monoisotopic mass699.373108 Da
  • ChemSpider ID9182175

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2E)-3-{(4aR,9bS)-8-[(16E)-2,2-Dimethyl-10-{[(2-methyl-2-propanyl)oxy]carbonyl}-4,15-dioxo-3-oxa-5,10,14-triazaheptadec-16-en-17-yl]-1,2,4,4a-tetrahydro-9bH-spiro[dibenzo[b,d]furan-3,2'-[1,3]dioxolan] -9b-yl}acrylic acid [ACD/IUPAC Name]
2-Propenoic acid, 3-[(4aR,9bS)-8-[(1E)-8-[(1,1-dimethylethoxy)carbonyl]-16,16-dimethyl-3,14-dioxo-15-oxa-4,8,13-triazaheptadec-1-en-1-yl]-1,2,4,4a-tetrahydrospiro[dibenzofuran-3(9bH),2'-[1,3]dioxolan] -9b-yl]-, (2E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 874.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.2±3.0 kJ/mol
Flash Point: 482.8±34.3 °C
Index of Refraction: 1.578
Molar Refractivity: 185.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 162.49
ACD/KOC (pH 5.5): 636.82
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 2.59
ACD/KOC (pH 7.4): 10.15
Polar Surface Area: 162 Å2
Polarizability: 73.7±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 560.2±5.0 cm3

Click to predict properties on the Chemicalize site


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