ChemSpider 2D Image | ximaolide E | C41H62O8

ximaolide E

  • Molecular FormulaC41H62O8
  • Average mass682.926 Da
  • Monoisotopic mass682.444458 Da
  • ChemSpider ID23286968

  • 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,2R,4R,8R,11R,15S,18R,21R,22R,27R)-2,4-Dihydroxy-18-isopropyl-2,6,11,15,24-pentaméthyl-28-méthylène-9,16,19-trioxo-31-oxatétracyclo[25.3.1.05,22.08,21]héntriaconta-5,23-diène-21-carboxylate de méthyle [French] [ACD/IUPAC Name]
5,9-Epoxybenzo[1,2-a:3,4-a']dicyclotetradecene-26a(4H)-carboxylic acid, 3,5,6,7,8,9,10,11,12,14,14a,15,16,17,18,19,20,21,22,23,24,25,26,26b-tetracosahydro-10,12-dihydroxy-2,10,13,17,21-pentamethyl-6-m ethylene-24-(1-methylethyl)-15,22,25-trioxo-, methyl ester, (5R,9S,10R,12R,14aR,17R,21S,24R,26aR,26bR)- [ACD/Index Name]
5,9-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-10,12-dihydroxy-2,10,13,17,21-pentamethyl-6-methylene-24-(1-methylethyl)-15,22,25-trioxo-, methyl ester, (5R,9S,10R,12R,14aR,17R,21S,24R,26aR,26bR)-
Methyl (1S,2R,4R,8R,11R,15S,18R,21R,22R,27R)-2,4-dihydroxy-18-isopropyl-2,6,11,15,24-pentamethyl-28-methylene-9,16,19-trioxo-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxyl
 ate [ACD/IUPAC Name]
methyl (5R,9S,10R,12R,14aR,17R,21S,24R,26aR,26bR)-10,12-dihydroxy-2,10,13,17,21-pentamethyl-6-methylidene-15,22,25-trioxo-24-(propan-2-yl)-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-5,9-epoxybenzo[1,2-a:3,4-a']di[14]annulene-26a(4H)-carboxylate
Methyl-(1S,2R,4R,8R,11R,15S,18R,21R,22R,27R)-2,4-dihydroxy-18-isopropyl-2,6,11,15,24-pentamethyl-28-methylen-9,16,19-trioxo-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-dien-21-carboxylat [German] [ACD/IUPAC Name]
ximaolide E
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL265867/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 782.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.8±6.0 kJ/mol
Flash Point: 229.2±26.4 °C
Index of Refraction: 1.541
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: 7.08
ACD/LogD (pH 5.5): 6.75
ACD/BCF (pH 5.5): 79151.12
ACD/KOC (pH 5.5): 111659.56
ACD/LogD (pH 7.4): 6.75
ACD/BCF (pH 7.4): 79151.12
ACD/KOC (pH 7.4): 111659.56
Polar Surface Area: 127 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 601.9±5.0 cm3

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