ChemSpider 2D Image | (1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,20E,22R,25S,27R,28S,29R)-22-Ethyl-7,11,15-trihydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spir o[2,26-dioxabicyclo[23.3.1]nonacosa-4,20-diene-27,2'-pyran]-3,9,13-trione | C45H76O10

(1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,20E,22R,25S,27R,28S,29R)-22-Ethyl-7,11,15-trihydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spir o[2,26-dioxabicyclo[23.3.1]nonacosa-4,20-diene-27,2'-pyran]-3,9,13-trione

  • Molecular FormulaC45H76O10
  • Average mass777.079 Da
  • Monoisotopic mass776.543823 Da
  • ChemSpider ID61710516

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,20E,22R,25S,27R,28S,29R)-22-Ethyl-7,11,15-trihydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spir o[2,26-dioxabicyclo[23.3.1]nonacosa-4,20-diene-27,2'-pyran]-3,9,13-trione [ACD/IUPAC Name]
Spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,20-diene-27,2'-[2H]pyran]-3,9,13-trione, 22-ethyl-3',4',5',6'-tetrahydro-7,11,15-trihydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-, (1 R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,20E,22R,25S,27R,28S,29R)- [ACD/Index Name]
EF4
OLIGOMYCIN C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 871.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.0±6.0 kJ/mol
Flash Point: 247.3±27.8 °C
Index of Refraction: 1.530
Molar Refractivity: 215.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 30861.47
ACD/KOC (pH 5.5): 56899.55
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 30861.44
ACD/KOC (pH 7.4): 56899.49
Polar Surface Area: 160 Å2
Polarizability: 85.4±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 698.0±5.0 cm3

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