ChemSpider 2D Image | Methyl (1R,2S,4R,6R,8S,11S,15R,18S,21R,23E,27S,28S)-2,4,6,28-tetrahydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[25.3.1.0~5,22~.0~8,21~]hentriaconta-5(22),23-diene-21- carboxylate | C41H64O10

Methyl (1R,2S,4R,6R,8S,11S,15R,18S,21R,23E,27S,28S)-2,4,6,28-tetrahydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5(22),23-diene-21- carboxylate

  • Molecular FormulaC41H64O10
  • Average mass716.941 Da
  • Monoisotopic mass716.449951 Da
  • ChemSpider ID40256830

  • 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

(1R,2S,4R,6R,8S,11S,15R,18S,21R,23E,27S,28S)-2,4,6,28-Tétrahydroxy-18-isopropyl-2,6,11,15,24,28-hexaméthyl-9,16,19-trioxo-31-oxatétracyclo[25.3.1.05,22.08,21]héntriaconta-5(22),23-diène-21-carboxy late de méthyle [French] [ACD/IUPAC Name]
5,9-Epoxybenzo[1,2-a:3,4-a']dicyclotetradecene-26a(4H)-carboxylic acid, 3,5,6,7,8,9,10,11,12,13,14,14a,15,16,17,18,19,20,21,22,23,24,25,26-tetracosahydro-6,10,12,13-tetrahydroxy-2,6,10,13,17,21-hexame thyl-24-(1-methylethyl)-15,22,25-trioxo-, methyl ester, (1E,5S,6S,9R,10S,12R,13R,14aS,17S,21R,24S,26aR)- [ACD/Index Name]
Methyl (1R,2S,4R,6R,8S,11S,15R,18S,21R,23E,27S,28S)-2,4,6,28-tetrahydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5(22),23-diene-21- 
carboxylate [ACD/IUPAC Name]
Methyl-(1R,2S,4R,6R,8S,11S,15R,18S,21R,23E,27S,28S)-2,4,6,28-tetrahydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5(22),23-dien-21-c 
arboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 845.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.8±6.0 kJ/mol
Flash Point: 248.8±27.8 °C
Index of Refraction: 1.554
Molar Refractivity: 192.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3360.66
ACD/KOC (pH 5.5): 11636.15
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3360.65
ACD/KOC (pH 7.4): 11636.14
Polar Surface Area: 168 Å2
Polarizability: 76.4±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 601.3±5.0 cm3

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