ChemSpider 2D Image | (1R,4Z,5'R,6S,6'R,7R,8S,10R,11S,12S,14R,15R,16R,18Z,20Z,22S,25R,27S,28S,29R)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxybutyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H, 13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione | C46H76O11

(1R,4Z,5'R,6S,6'R,7R,8S,10R,11S,12S,14R,15R,16R,18Z,20Z,22S,25R,27S,28S,29R)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxybutyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H, 13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione

  • Molecular FormulaC46H76O11
  • Average mass805.089 Da
  • Monoisotopic mass804.538757 Da
  • ChemSpider ID79715681

  • 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,4Z,5'R,6S,6'R,7R,8S,10R,11S,12S,14R,15R,16R,18Z,20Z,22S,25R,27S,28S,29R)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxybutyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H, 13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione [ACD/IUPAC Name]
Spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-[2H]pyran]-3,9,13-trione, 22-ethyl-3',4',5',6'-tetrahydro-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxybutyl]-5',6,8,10,12,14,16,28,29-nonamet hyl-, (1R,4Z,5'R,6S,6'R,7R,8S,10R,11S,12S,14R,15R,16R,18Z,20Z,22S,25R,27S,28S,29R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 893.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.5±6.0 kJ/mol
Flash Point: 252.4±27.8 °C
Index of Refraction: 1.542
Molar Refractivity: 221.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 4
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21945.35
ACD/KOC (pH 5.5): 44577.83
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21945.13
ACD/KOC (pH 7.4): 44577.39
Polar Surface Area: 180 Å2
Polarizability: 87.8±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 704.2±5.0 cm3

Click to predict properties on the Chemicalize site


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