ChemSpider 2D Image | (1R,4E,5'R,6R,6'R,7S,8R,10S,11R,12R,14R,15R,16S,18E,20E,22S,25R,27S,29S)-22-Ethyl-7,11,15-trihydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,29-octamethyl-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 | C44H72O10

(1R,4E,5'R,6R,6'R,7S,8R,10S,11R,12R,14R,15R,16S,18E,20E,22S,25R,27S,29S)-22-Ethyl-7,11,15-trihydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,29-octamethyl-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 FormulaC44H72O10
  • Average mass761.036 Da
  • Monoisotopic mass760.512573 Da
  • ChemSpider ID34986034
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 defined stereocentres


More details:






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

(1R,4E,5'R,6R,6'R,7S,8R,10S,11R,12R,14R,15R,16S,18E,20E,22S,25R,27S,29S)-22-Ethyl-7,11,15-trihydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,29-octamethyl-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-7,11,15-trihydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,29-octamethyl-, ( 1R,4E,5'R,6R,6'R,7S,8R,10S,11R,12R,14R,15R,16S,18E,20E,22S,25R,27S,29S)- [ACD/Index Name]
RUTAMYCIN B
UNII-68238TYU5H

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

Density: 1.1±0.1 g/cm3
Boiling Point: 873.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.2±6.0 kJ/mol
Flash Point: 250.4±27.8 °C
Index of Refraction: 1.537
Molar Refractivity: 210.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9241.58
ACD/KOC (pH 5.5): 24003.30
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9241.56
ACD/KOC (pH 7.4): 24003.27
Polar Surface Area: 160 Å2
Polarizability: 83.6±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 674.7±5.0 cm3

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