ChemSpider 2D Image | 1-[(2R,5S)-5-({[(5beta,6alpha,8xi,9beta,10alpha,13xi,16beta,17xi,20R,24S)-16,25-Dihydroxy-6-methyl-20,24-epoxy-9,19-cyclolanostan-3-yl]oxy}methyl)-2,3,4-trihydroxycyclohexyl]-1,2-propanedione | C41H66O9

1-[(2R,5S)-5-({[(5β,6α,8ξ,9β,10α,13ξ,16β,17ξ,20R,24S)-16,25-Dihydroxy-6-methyl-20,24-epoxy-9,19-cyclolanostan-3-yl]oxy}methyl)-2,3,4-trihydroxycyclohexyl]-1,2-propanedione

  • Molecular FormulaC41H66O9
  • Average mass702.957 Da
  • Monoisotopic mass702.470703 Da
  • ChemSpider ID28282228
  • defined stereocentres - 9 of 17 defined stereocentres


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1,2-Propanedione, 1-[(2R,5S)-5-[[[(5β,6α,8ξ,9β,10α,13ξ,16β,17ξ,20R,24S)-20,24-epoxy-16,25-dihydroxy-6-methyl-9,19-cyclolanostan-3-yl]oxy]methyl]-2,3,4-trihydroxycyclohexyl]- [ACD/Index Name]
1-[(2R,5S)-5-({[(5β,6α,8ξ,9β,10α,13ξ,16β,17ξ,20R,24S)-16,25-Dihydroxy-6-methyl-20,24-epoxy-9,19-cyclolanostan-3-yl]oxy}methyl)-2,3,4-trihydroxycyclohexyl]-1,2-propandion [German] [ACD/IUPAC Name]
1-[(2R,5S)-5-({[(5β,6α,8ξ,9β,10α,13ξ,16β,17ξ,20R,24S)-16,25-Dihydroxy-6-methyl-20,24-epoxy-9,19-cyclolanostan-3-yl]oxy}methyl)-2,3,4-trihydroxycyclohexyl]-1,2-propanedione [ACD/IUPAC Name]
1-[(2R,5S)-5-({[(5β,6α,8ξ,9β,10α,13ξ,16β,17ξ,20R,24S)-16,25-Dihydroxy-6-méthyl-20,24-époxy-9,19-cyclolanostan-3-yl]oxy}méthyl)-2,3,4-trihydroxycyclohexyl]-1,2-propanedione [French] [ACD/IUPAC Name]
astraverrucin VII

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 764.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.0±6.0 kJ/mol
Flash Point: 223.3±26.4 °C
Index of Refraction: 1.581
Molar Refractivity: 188.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1003.32
ACD/KOC (pH 5.5): 4898.14
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1003.32
ACD/KOC (pH 7.4): 4898.13
Polar Surface Area: 154 Å2
Polarizability: 74.8±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 566.1±5.0 cm3

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