ChemSpider 2D Image | Methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-18-isopropyl-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[25.3.1.0~5,22~.0~8,21~]hentriaconta-4,23-diene- 21-carboxylate | C42H66O9

Methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-18-isopropyl-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene- 21-carboxylate

  • Molecular FormulaC42H66O9
  • Average mass714.968 Da
  • Monoisotopic mass714.470703 Da
  • ChemSpider ID40256829

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-Dihydroxy-18-isopropyl-6-méthoxy-2,6,11,15,24,28-hexaméthyl-9,16,19-trioxo-31-oxatétracyclo[25.3.1.05,22.08,21]héntriaconta-4,23-diène-21-carb 
oxylate de méthyle [French] [ACD/IUPAC Name]
5,9-Epoxybenzo[1,2-a:3,4-a']dicyclotetradecene-26a(4H)-carboxylic acid, 3,5,6,7,8,9,10,11,13,14,14a,15,16,17,18,19,20,21,22,23,24,25,26,26b-tetracosahydro-6,10-dihydroxy-13-methoxy-2,6,10,13,17,21-hex amethyl-24-(1-methylethyl)-15,22,25-trioxo-, methyl ester, (1E,5S,6S,9S,10R,12Z,13R,14aS,17S,21R,24S,26aS,26bS)- [ACD/Index Name]
Methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-18-isopropyl-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene- 21-carboxylate [ACD/IUPAC Name]
Methyl-(1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-18-isopropyl-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-dien-2 1-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: 794.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.6±6.0 kJ/mol
Flash Point: 229.5±26.4 °C
Index of Refraction: 1.537
Molar Refractivity: 196.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 6.29
ACD/BCF (pH 5.5): 35361.84
ACD/KOC (pH 5.5): 62722.78
ACD/LogD (pH 7.4): 6.29
ACD/BCF (pH 7.4): 35361.84
ACD/KOC (pH 7.4): 62722.78
Polar Surface Area: 136 Å2
Polarizability: 77.8±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 629.0±5.0 cm3

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