ChemSpider 2D Image | Methyl (2R,3S,3aR,4aS,5S,6S,7S,8aR,9aR)-2-(6-amino-9H-purin-9-yl)-4a,6-dihydroxy-5-(isobutyryloxy)-3-methoxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylate | C22H29N5O10

Methyl (2R,3S,3aR,4aS,5S,6S,7S,8aR,9aR)-2-(6-amino-9H-purin-9-yl)-4a,6-dihydroxy-5-(isobutyryloxy)-3-methoxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylate

  • Molecular FormulaC22H29N5O10
  • Average mass523.493 Da
  • Monoisotopic mass523.191467 Da
  • ChemSpider ID78443119

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,3S,3aR,4aS,5S,6S,7S,8aR,9aR)-2-(6-Amino-9H-purin-9-yl)-4a,6-dihydroxy-5-(isobutyryloxy)-3-méthoxydécahydrofuro[3,2-b]pyrano[2,3-e]pyrane-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[6,10-anhydro-5-deoxy-11-methyl-2-O-methyl-8-O-(2-methyl-1-oxopropyl)-α-D-arabino-α-L-galacto-undec-7-ulopyranosefuranuronosyl]- [ACD/Index Name]
Methyl (2R,3S,3aR,4aS,5S,6S,7S,8aR,9aR)-2-(6-amino-9H-purin-9-yl)-4a,6-dihydroxy-5-(isobutyryloxy)-3-methoxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylate [ACD/IUPAC Name]
Methyl-(2R,3S,3aR,4aS,5S,6S,7S,8aR,9aR)-2-(6-amino-9H-purin-9-yl)-4a,6-dihydroxy-5-(isobutyryloxy)-3-methoxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylat [German] [ACD/IUPAC Name]
HERBICIDIN E

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

Density: 1.8±0.1 g/cm3
Boiling Point: 739.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 401.1±35.7 °C
Index of Refraction: 1.729
Molar Refractivity: 117.8±0.5 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.26
ACD/KOC (pH 5.5): 169.60
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.54
ACD/KOC (pH 7.4): 174.77
Polar Surface Area: 200 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 69.6±7.0 dyne/cm
Molar Volume: 295.3±7.0 cm3

Click to predict properties on the Chemicalize site


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