ChemSpider 2D Image | methyl tortuoate C | C41H62O8

methyl tortuoate C

  • Molecular FormulaC41H62O8
  • Average mass682.926 Da
  • Monoisotopic mass682.444458 Da
  • ChemSpider ID23076517

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1E,5S,6Z,10R,11E,14aR,17R,21S,24R,26aR,26bR)-5,9,10-Trihydroxy-24-isopropyl-2,6,10,13,17,21-hexaméthyl-15,22,25-trioxo-3,5,8,9,10,14,14a,15,16,17,18,19,20,21,22,23,24,25,26,26b-icosahydrocyclotétradé ca[3,4]benzo[1,2][14]annulène-26a(4H)-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[1,2-a:3,4-a']dicyclotetradecene-26a(4H)-carboxylic acid, 3,5,8,9,10,14,14a,15,16,17,18,19,20,21,22,23,24,25,26,26b-eicosahydro-5,9,10-trihydroxy-2,6,10,13,17,21-hexamethyl-24-(1-methylethyl)-15, 22,25-trioxo-, methyl ester, (1E,5S,6Z,10R,11E,14aR,17R,21S,24R,26aR,26bR)- [ACD/Index Name]
Methyl (1E,5S,6Z,10R,11E,14aR,17R,21S,24R,26aR,26bR)-5,9,10-trihydroxy-24-isopropyl-2,6,10,13,17,21-hexamethyl-15,22,25-trioxo-3,5,8,9,10,14,14a,15,16,17,18,19,20,21,22,23,24,25,26,26b-icosahydrocyclo tetradeca[3,4]benzo[1,2][14]annulene-26a(4H)-carboxylate [ACD/IUPAC Name]
methyl tortuoate C
Methyl-(1E,5S,6Z,10R,11E,14aR,17R,21S,24R,26aR,26bR)-5,9,10-trihydroxy-24-isopropyl-2,6,10,13,17,21-hexamethyl-15,22,25-trioxo-3,5,8,9,10,14,14a,15,16,17,18,19,20,21,22,23,24,25,26,26b-icosahydrocyclo tetradeca[3,4]benzo[1,2][14]annulen-26a(4H)-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 791.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.1±6.0 kJ/mol
Flash Point: 231.0±26.4 °C
Index of Refraction: 1.547
Molar Refractivity: 191.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39585.89
ACD/KOC (pH 5.5): 67999.05
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39585.84
ACD/KOC (pH 7.4): 67998.98
Polar Surface Area: 138 Å2
Polarizability: 75.8±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 602.8±5.0 cm3

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