ChemSpider 2D Image | RHABDASTRELLIN A | C30H40O5

RHABDASTRELLIN A

  • Molecular FormulaC30H40O5
  • Average mass480.636 Da
  • Monoisotopic mass480.287567 Da
  • ChemSpider ID24704688

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

2H-Pyran-2-one, 6-[(1E,3E,5E)-5-[(3aS,5aR,6S,7S,9aR,9bS)-dodecahydro-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-3H-benz[e]inden-3-ylidene]-1-methyl-1,3-hexadien-1-yl]-3-methyl- [ACD/Index Name]
6-{(2E,4E,6E)-6-[(3aS,5aR,6S,7S,9aR,9bS)-7-Hydroxy-6-(hydroxyméthyl)-3a,6,9a-triméthyl-2-oxododécahydro-3H-cyclopenta[a]naphtalén-3-ylidène]-2,4-heptadién-2-yl}-3-méthyl-2H-pyran-2-one [French] [ACD/IUPAC Name]
6-{(2E,4E,6E)-6-[(3aS,5aR,6S,7S,9aR,9bS)-7-Hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxododecahydro-3H-cyclopenta[a]naphthalen-3-ylidene]-2,4-heptadien-2-yl}-3-methyl-2H-pyran-2-one [ACD/IUPAC Name]
6-{(2E,4E,6E)-6-[(3aS,5aR,6S,7S,9aR,9bS)-7-Hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxododecahydro-3H-cyclopenta[a]naphthalin-3-yliden]-2,4-heptadien-2-yl}-3-methyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
RHABDASTRELLIN A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL490826/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 660.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±6.0 kJ/mol
Flash Point: 213.1±25.0 °C
Index of Refraction: 1.568
Molar Refractivity: 136.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 961.02
ACD/KOC (pH 5.5): 4749.40
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 961.02
ACD/KOC (pH 7.4): 4749.40
Polar Surface Area: 84 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 416.7±3.0 cm3

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