ChemSpider 2D Image | 3-[(1S,5R,9R,10R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]-2-{[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~. 0~8,13~]hexadec-10-yl]methyl}propanoic acid | C34H52O10

3-[(1S,5R,9R,10R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]-2-{[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13. 08,13]hexadec-10-yl]methyl}propanoic acid

  • Molecular FormulaC34H52O10
  • Average mass620.771 Da
  • Monoisotopic mass620.356018 Da
  • ChemSpider ID8184620

  • defined stereocentres - 12 of 17 defined stereocentres

More details:

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

3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-propanoic acid, α-[[(3S,6R,9R,10R,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]methyl]decahydro-3,6,9- trimethyl-, (3S,6R,9R,10R,12R,12aR)- [ACD/Index Name]
3-[(1S,5R,9R,10R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]-2-{[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13. 08,13]hexadec-10-yl]methyl}propanoic acid [ACD/IUPAC Name]
3-[(1S,5R,9R,10R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]-2-{[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13. 08,13]hexadec-10-yl]methyl}propansäure [German] [ACD/IUPAC Name]
Acide 3-[(1S,5R,9R,10R,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]-2-{[(1S,5R,9R,10R,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.0 4,13.08,13]hexadéc-10-yl]méthyl}propanoïque [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: 661.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±6.0 kJ/mol
Flash Point: 201.3±25.0 °C
Index of Refraction: 1.568
Molar Refractivity: 158.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 1517.29
ACD/KOC (pH 5.5): 3156.42
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 24.17
ACD/KOC (pH 7.4): 50.28
Polar Surface Area: 111 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 484.6±5.0 cm3

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