ChemSpider 2D Image | ximaolide A | C41H62O8

ximaolide A

  • Molecular FormulaC41H62O8
  • Average mass682.926 Da
  • Monoisotopic mass682.444458 Da
  • ChemSpider ID23076364

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

Featured data source
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(1aR,3aR,4aR,6R,8aR,11R,15S,18R,20aR,20bR,21E,24aR)-6-Hydroxy-18-isopropyl-1a,4a,7,11,15,22-hexaméthyl-9,16,19-trioxo-2,3,3a,4a,5,6,8,8a,9,10,11,12,13,14,15,16,17,18,19,20,20b,23,24,24a-tétracosahydro cyclotétradéca[3',4']benzo[1',2':5,6]oxiréno[11,12]cyclotétradéca[1,2-b]oxirène-20a(1aH)-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (1aR,3aR,4aR,6R,8aR,11R,15S,18R,20aR,20bR,21E,24aR)-6-hydroxy-18-isopropyl-1a,4a,7,11,15,22-hexamethyl-9,16,19-trioxo-2,3,3a,4a,5,6,8,8a,9,10,11,12,13,14,15,16,17,18,19,20,20b,23,24,24a-tetraco sahydrocyclotetradeca[3',4']benzo[1',2':5,6]oxireno[11,12]cyclotetradeca[1,2-b]oxirene-20a(1aH)-carboxylate [ACD/IUPAC Name]
methyl (1aR,3aR,4aR,6R,8aR,11R,15S,18R,20aR,20bR,24aR)-6-hydroxy-1a,4a,7,11,15,22-hexamethyl-9,16,19-trioxo-18-(propan-2-yl)-2,3,3a,4a,5,6,8,8a,9,10,11,12,13,14,15,16,17,18,19,20,20b,23,24,24a-tetracosahydrocyclotetradeca[3',4']benzo[1',2':5,6]oxireno[11,12]cyclotetradeca[1,2-b]oxirene-20a(1aH)-carboxylate (non-preferred name)
Methyl-(1aR,3aR,4aR,6R,8aR,11R,15S,18R,20aR,20bR,21E,24aR)-6-hydroxy-18-isopropyl-1a,4a,7,11,15,22-hexamethyl-9,16,19-trioxo-2,3,3a,4a,5,6,8,8a,9,10,11,12,13,14,15,16,17,18,19,20,20b,23,24,24a-tetraco sahydrocyclotetradeca[3',4']benzo[1',2':5,6]oxireno[11,12]cyclotetradeca[1,2-b]oxiren-20a(1aH)-carboxylat [German] [ACD/IUPAC Name]
ximaolide A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 765.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.2±6.0 kJ/mol
Flash Point: 224.0±26.4 °C
Index of Refraction: 1.542
Molar Refractivity: 187.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 6.27
ACD/BCF (pH 5.5): 34560.57
ACD/KOC (pH 5.5): 61702.09
ACD/LogD (pH 7.4): 6.27
ACD/BCF (pH 7.4): 34560.57
ACD/KOC (pH 7.4): 61702.09
Polar Surface Area: 123 Å2
Polarizability: 74.5±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 597.1±5.0 cm3

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