ChemSpider 2D Image | 4-[(1R,3bR,5aS,6aS,7aS,8S,10S,11aS,13aR,13bS,15R,15aS)-3a,7a,8,15-Tetrahydroxy-10,13a-bis(hydroxymethyl)-15a-methylicosahydro-1H,8H-cyclopenta[7,8]phenanthro[2,3-b]pyrano[2,3-e][1,4]dioxin-1-yl]-2(5H) -furanone | C29H42O11

4-[(1R,3bR,5aS,6aS,7aS,8S,10S,11aS,13aR,13bS,15R,15aS)-3a,7a,8,15-Tetrahydroxy-10,13a-bis(hydroxymethyl)-15a-methylicosahydro-1H,8H-cyclopenta[7,8]phenanthro[2,3-b]pyrano[2,3-e][1,4]dioxin-1-yl]-2(5H) -furanone

  • Molecular FormulaC29H42O11
  • Average mass566.637 Da
  • Monoisotopic mass566.272705 Da
  • ChemSpider ID140297

  • defined stereocentres - 12 of 14 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2(5H)-Furanone, 4-[(1R,3bR,5aS,6aS,7aS,8S,10S,11aS,13aR,13bS,15R,15aS)-eicosahydro-3a,7a,8,15-tetrahydroxy-10,13a-bis(hydroxymethyl)-15a-methyl-1H,8H-cyclopenta[7,8]phenanthro[2,3-b]pyrano[2,3-e][1,4] dioxin-1-yl]- [ACD/Index Name]
4-[(1R,3bR,5aS,6aS,7aS,8S,10S,11aS,13aR,13bS,15R,15aS)-3a,7a,8,15-Tetrahydroxy-10,13a-bis(hydroxymethyl)-15a-methylicosahydro-1H,8H-cyclopenta[7,8]phenanthro[2,3-b]pyrano[2,3-e][1,4]dioxin-1-yl]-2(5H) -furanon [German] [ACD/IUPAC Name]
4-[(1R,3bR,5aS,6aS,7aS,8S,10S,11aS,13aR,13bS,15R,15aS)-3a,7a,8,15-Tetrahydroxy-10,13a-bis(hydroxymethyl)-15a-methylicosahydro-1H,8H-cyclopenta[7,8]phenanthro[2,3-b]pyrano[2,3-e][1,4]dioxin-1-yl]-2(5H) -furanone [ACD/IUPAC Name]
4-[(1R,3bR,5aS,6aS,7aS,8S,10S,11aS,13aR,13bS,15R,15aS)-3a,7a,8,15-Tétrahydroxy-10,13a-bis(hydroxyméthyl)-15a-méthylicosahydro-1H,8H-cyclopenta[7,8]phénanthro[2,3-b]pyrano[2,3-e][1,4]dioxin-1-yl]-2(5H) -furanone [French] [ACD/IUPAC Name]
119459-76-6 [RN]
3-[(1S,3S,5S,6S,8S,10S,14R,15S,17R,18S,19R,23R)-5,6,17,22-Tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one
Card-20(22)-enolide, 12,14,19-trihydroxy-2,3-((tetrahydro-3,4-dihydroxy-6-(hydroxymethyl)-2H-pyran-3,2-diyl)bis(oxy))-, (3β(2S,3S,4S,6S),5α,12β)-
ghalakinoside

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

Density: 1.5±0.1 g/cm3
Boiling Point: 822.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.0±6.0 kJ/mol
Flash Point: 270.3±27.8 °C
Index of Refraction: 1.629
Molar Refractivity: 137.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.31
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.30
Polar Surface Area: 175 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 70.8±3.0 dyne/cm
Molar Volume: 387.0±3.0 cm3

Click to predict properties on the Chemicalize site


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