ChemSpider 2D Image | Methyl (1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propylidene}-1-ethyl-2-oxocyc
lopentanecarboxylate (non-preferred name) | C34H50O7

Methyl (1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propylidene}-1-ethyl-2-oxocyc lopentanecarboxylate (non-preferred name)

  • Molecular FormulaC34H50O7
  • Average mass570.757 Da
  • Monoisotopic mass570.355652 Da
  • ChemSpider ID35034508
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-Dihydroxy-4-(3-hydroxypropoxy)-2-méthylènecyclohexylidène]éthylidène}-7a-méthyloctahydro-1H-indén-1-yl]propylidène}-1-éthyl-2-oxocyclopenta necarboxylate de méthyle (non-preferred name) [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 3-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]propylidene]-1- ethyl-2-oxo-, methyl ester, (1S,3E)- [ACD/Index Name]
Methyl (1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propylidene}-1-ethyl-2-oxocyc lopentanecarboxylate (non-preferred name) [ACD/IUPAC Name]
Methyl (1s,3e)-3-{(2r)-2-[(1r,3as,4e,7ar)-4-{(2z)-2-[(3r,4s,5r)-3,5-Dihydroxy-4-(3-Hydroxypropoxy)-2-Methylidenecyclohexylidene]ethylidene}-7a-Methyloctahydro-1h-Inden-1-Yl]propylidene}-1-Ethyl-2-Oxocyclopentanecarboxylate (Non-Preferred Name)
Methyl-(1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylencyclohexyliden]ethyliden}-7a-methyloctahydro-1H-inden-1-yl]propyliden}-1-ethyl-2-oxocyclope ntancarboxylat (non-preferred name) [German] [ACD/IUPAC Name]
VHW

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 725.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 121.0±6.0 kJ/mol
Flash Point: 224.7±26.4 °C
Index of Refraction: 1.566
Molar Refractivity: 158.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4122.48
ACD/KOC (pH 5.5): 13468.65
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4122.47
ACD/KOC (pH 7.4): 13468.63
Polar Surface Area: 113 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 485.0±5.0 cm3

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