ChemSpider 2D Image | (1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-9,19-Dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.1~7,11~]docosane-3,13-dione | C28H44O8

(1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-9,19-Dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione

  • Molecular FormulaC28H44O8
  • Average mass508.644 Da
  • Monoisotopic mass508.303619 Da
  • ChemSpider ID10021546

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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(1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-9,19-Dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosan-3,13-dion [German] [ACD/IUPAC Name]
(1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-9,19-Dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione [ACD/IUPAC Name]
(1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-9,19-Dihydroxy-10,20-diméthyl-5,15-bis[(1R,2R)-2-méthylcyclopropyl]-4,14,21,22-tétraoxatricyclo[15.3.1.17,11]docosane-3,13-dione [French] [ACD/IUPAC Name]
()-clavosolide A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 727.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.3±6.0 kJ/mol
Flash Point: 238.1±26.4 °C
Index of Refraction: 1.514
Molar Refractivity: 131.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.66
ACD/KOC (pH 5.5): 641.81
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.66
ACD/KOC (pH 7.4): 641.81
Polar Surface Area: 112 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 437.2±3.0 cm3

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