ChemSpider 2D Image | (1S,4E,5'R,6R,6'R,7R,8S,10S,11S,12R,14S,15S,16S,18E,20Z,22R,27S,28R,29S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxy-2-methylpropyl)-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

(1S,4E,5'R,6R,6'R,7R,8S,10S,11S,12R,14S,15S,16S,18E,20Z,22R,27S,28R,29S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxy-2-methylpropyl)-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 ID21106358

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 17 defined stereocentres

More details:

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

(1S,4E,5'R,6R,6'R,7R,8S,10S,11S,12R,14S,15S,16S,18E,20Z,22R,27S,28R,29S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxy-2-methylpropyl)-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'-(2-hydroxy-2-methylpropyl)-5',6,8,10,12,14,16,28,29-no namethyl-, (1S,4E,5'R,6R,6'R,7R,8S,10S,11S,12R,14S,15S,16S,18E,20Z,22R,27S,28R,29S)- [ACD/Index Name]
1404-19-9 [RN]
oligomicina [Portuguese]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 890.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.9±6.0 kJ/mol
Flash Point: 251.3±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: 3
#Rule of 5 Violations: 4
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18132.36
ACD/KOC (pH 5.5): 38885.57
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18132.18
ACD/KOC (pH 7.4): 38885.18
Polar Surface Area: 180 Å2
Polarizability: 87.8±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 704.0±5.0 cm3

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