ChemSpider 2D Image | Methyl (1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-5-{(3E,5S)-5-hydroxy-3-methyl-5-[(2S)-3-methyl-5-oxo-2,5-dihydro-2-furanyl]-3-penten-1-yl}-1,4a,6-trimethyldecahydro-1-naphthalenecarboxylate | C26H40O7

Methyl (1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-5-{(3E,5S)-5-hydroxy-3-methyl-5-[(2S)-3-methyl-5-oxo-2,5-dihydro-2-furanyl]-3-penten-1-yl}-1,4a,6-trimethyldecahydro-1-naphthalenecarboxylate

  • Molecular FormulaC26H40O7
  • Average mass464.592 Da
  • Monoisotopic mass464.277405 Da
  • ChemSpider ID24709736

  • 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

(1R,4aS,5R,6R,8S,8aR)-6,8-Dihydroxy-5-{(3E,5S)-5-hydroxy-3-méthyl-5-[(2S)-3-méthyl-5-oxo-2,5-dihydro-2-furanyl]-3-pentén-1-yl}-1,4a,6-triméthyldécahydro-1-naphtalènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-[(3E,5S)-5-[(2S)-2,5-dihydro-3-methyl-5-oxo-2-furanyl]-5-hydroxy-3-methyl-3-penten-1-yl]decahydro-6,8-dihydroxy-1,4a,6-trimethyl-, methyl ester, (1R,4aS,5R,6R,8S,8aR)- [ACD/Index Name]
Methyl (1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-5-{(3E,5S)-5-hydroxy-3-methyl-5-[(2S)-3-methyl-5-oxo-2,5-dihydro-2-furanyl]-3-penten-1-yl}-1,4a,6-trimethyldecahydro-1-naphthalenecarboxylate [ACD/IUPAC Name]
Methyl-(1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-5-{(3E,5S)-5-hydroxy-3-methyl-5-[(2S)-3-methyl-5-oxo-2,5-dihydro-2-furanyl]-3-penten-1-yl}-1,4a,6-trimethyldecahydro-1-naphthalincarboxylat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL497636/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 620.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.4±6.0 kJ/mol
Flash Point: 201.6±25.0 °C
Index of Refraction: 1.535
Molar Refractivity: 123.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.97
ACD/KOC (pH 5.5): 1019.45
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.97
ACD/KOC (pH 7.4): 1019.44
Polar Surface Area: 113 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 397.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement