ChemSpider 2D Image | 4,4'-[2-(Hydroxymethyl)-1,3-propanediyl] 1-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl] 1'-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-tri methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl] disuccinate | C42H62O17

4,4'-[2-(Hydroxymethyl)-1,3-propanediyl] 1-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl] 1'-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-tri methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl] disuccinate

  • Molecular FormulaC42H62O17
  • Average mass838.932 Da
  • Monoisotopic mass838.398682 Da
  • ChemSpider ID30843462

  • defined stereocentres - 16 of 17 defined stereocentres

More details:

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

4,4'-[2-(Hydroxymethyl)-1,3-propandiyl]-1-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]-1'-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trim ethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]-disuccinat [German] [ACD/IUPAC Name]
4,4'-[2-(Hydroxymethyl)-1,3-propanediyl] 1-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl] 1'-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-tri methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl] disuccinate [ACD/IUPAC Name]
Butanedioic acid, 1-[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl] 1'-[(3S,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12- epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl] 4,4'-[2-(hydroxymethyl)-1,3-propanediyl] ester [ACD/Index Name]
Disuccinate de 4,4'-[2-(hydroxyméthyl)-1,3-propanediyle] et de 1-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yle] et de 1'-[(1S,4S,5R
 ,8S,9R,10S,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yle] [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: 797.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.1±6.0 kJ/mol
Flash Point: 228.8±26.4 °C
Index of Refraction: 1.561
Molar Refractivity: 202.8±0.4 cm3
#H bond acceptors: 17
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19157.49
ACD/KOC (pH 5.5): 40446.83
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19157.49
ACD/KOC (pH 7.4): 40446.83
Polar Surface Area: 199 Å2
Polarizability: 80.4±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 626.1±5.0 cm3

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