ChemSpider 2D Image | methyl tortuoate B | C41H62O8

methyl tortuoate B

  • Molecular FormulaC41H62O8
  • Average mass682.926 Da
  • Monoisotopic mass682.444458 Da
  • ChemSpider ID9506342

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-Hydroxy-15-isopropyl-3,8,12,21,25,29-hexaméthyl-6,13,16,24-tétraoxo-31-oxatétracyclo[26.2.1.02,19.05,18]héntriaconta-2,20-diène-18-carboxylate de méth yle [French] [ACD/IUPAC Name]
9,12-Epoxybenzo[1,2-a:3,4-a']dicyclotetradecene-26a(4H)-carboxylic acid, 3,5,6,7,8,9,10,11,12,14,14a,15,16,17,18,19,20,21,22,23,24,25,26,26b-tetracosahydro-10-hydroxy-2,6,10,13,17,21-hexamethyl-24-(1- methylethyl)-5,15,22,25-tetraoxo-, methyl ester, (1E,6R,9S,10R,12S,14aR,17R,21S,24R,26aR,26bR)- [ACD/Index Name]
Methyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-15-isopropyl-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate [ACD/IUPAC Name]
methyl tortuoate B
Methyl-(1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-15-isopropyl-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-dien-18-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: 777.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.0±6.0 kJ/mol
Flash Point: 227.4±26.4 °C
Index of Refraction: 1.533
Molar Refractivity: 188.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47847.91
ACD/KOC (pH 5.5): 77880.45
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 47847.91
ACD/KOC (pH 7.4): 77880.45
Polar Surface Area: 124 Å2
Polarizability: 74.6±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 606.3±5.0 cm3

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