ChemSpider 2D Image | ximaolide D | C41H62O8

ximaolide D

  • Molecular FormulaC41H62O8
  • Average mass682.926 Da
  • Monoisotopic mass682.444458 Da
  • ChemSpider ID27023073

  • 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,2Z,5S,6R,10R,13E,15R,16R,19R,22S,26R,27Z,29R)-5,10-Dihydroxy-19-isopropyl-1,5,9,13,22,26-hexaméthyl-18,21-dioxo-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triène-16-c 
arboxylate de méthyle [French] [ACD/IUPAC Name]
(1S,2Z,5S,6R,9S,10R,13E,15R,16R,19R,22S,26R,27Z,29R)-5,10-Dihydroxy-19-isopropyl-1,5,9,13,22,26-hexaméthyl-18,21-dioxo-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triène-1 ;6-carboxylate de méthyle [French] [ACD/IUPAC Name]
6,9:13,15-Diepoxybenzo[1,2-a:3,4-a']dicyclotetradecene-26a(4H)-carboxylic acid, 3,5,6,7,8,9,10,11,13,14,14a,17,18,19,20,21,22,23,24,25,26,26b-docosahydro-5,10-dihydroxy-2,6,10,13,17,21-hexamethyl-24-( 1-methylethyl)-22,25-dioxo-, methyl ester, (1E,5R,6S,9R,10S,12Z,13S,14aR,15Z,17R,21S,24R,26aR,26bR)- [ACD/Index Name]
6,9:13,15-Diepoxybenzo[1,2-a:3,4-a']dicyclotetradecene-26a(4H)-carboxylic acid, 3,5,6,7,8,9,10,11,13,14,14a,17,18,19,20,21,22,23,24,25,26,26b-docosahydro-5,10-dihydroxy-2,6,10,13,17,21-hexamethyl-24-( 1-methylethyl)-22,25-dioxo-, methyl ester, (1E,5R,9R,10S,12Z,13R,14aR,15Z,17R,21S,24R,26aR,26bR)- [ACD/Index Name]
Methyl (1R,2Z,5S,6R,10R,13E,15R,16R,19R,22S,26R,27Z,29R)-5,10-dihydroxy-19-isopropyl-1,5,9,13,22,26-hexamethyl-18,21-dioxo-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-trie ne-16-carboxylate [ACD/IUPAC Name]
Methyl (1S,2Z,5S,6R,9S,10R,13E,15R,16R,19R,22S,26R,27Z,29R)-5,10-dihydroxy-19-isopropyl-1,5,9,13,22,26-hexamethyl-18,21-dioxo-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-t riene-16-carboxylate [ACD/IUPAC Name]
Methyl-(1R,2Z,5S,6R,10R,13E,15R,16R,19R,22S,26R,27Z,29R)-5,10-dihydroxy-19-isopropyl-1,5,9,13,22,26-hexamethyl-18,21-dioxo-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-trie n-16-carboxylat [German] [ACD/IUPAC Name]
Methyl-(1S,2Z,5S,6R,9S,10R,13E,15R,16R,19R,22S,26R,27Z,29R)-5,10-dihydroxy-19-isopropyl-1,5,9,13,22,26-hexamethyl-18,21-dioxo-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-t rien-16-carboxylat [German] [ACD/IUPAC Name]
ximaolide D

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

Density: 1.2±0.1 g/cm3
Boiling Point: 776.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.8±6.0 kJ/mol
Flash Point: 227.9±26.4 °C
Index of Refraction: 1.554
Molar Refractivity: 189.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 43664.85
ACD/KOC (pH 5.5): 72943.90
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 43664.85
ACD/KOC (pH 7.4): 72943.90
Polar Surface Area: 119 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 590.7±5.0 cm3

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