ChemSpider 2D Image | (1R,6S)-1,5-Anhydro-2,4-dideoxy-1-{(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-2-hydroxybutyl}-6-C-{[(2S,3R)-2-hydroxy-3-methoxy-5-methyl-5-hexenoyl]amino}-2,2-dimethy l-6-O-methyl-D-erythro-hexitol | C31H47NO11

(1R,6S)-1,5-Anhydro-2,4-dideoxy-1-{(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-2-hydroxybutyl}-6-C-{[(2S,3R)-2-hydroxy-3-methoxy-5-methyl-5-hexenoyl]amino}-2,2-dimethy l-6-O-methyl-D-erythro-hexitol

  • Molecular FormulaC31H47NO11
  • Average mass609.705 Da
  • Monoisotopic mass609.314941 Da
  • ChemSpider ID13173298

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,6S)-1,5-Anhydro-2,4-dideoxy-1-{(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-2-hydroxybutyl}-6-C-{[(2S,3R)-2-hydroxy-3-methoxy-5-methyl-5-hexenoyl]amino}-2,2-dimethy l-6-O-methyl-D-erythro-hexitol [ACD/IUPAC Name]
(1R,6S)-1,5-Anhydro-2,4-didesoxy-1-{(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-2-hydroxybutyl}-6-C-{[(2S,3R)-2-hydroxy-3-methoxy-5-methyl-5-hexenoyl]amino}-2,2-dimeth yl-6-O-methyl-D-erythro-hexitol [German] [ACD/IUPAC Name]
(1R,6S)-1,5-Anhydro-2,4-didésoxy-1-{(2S,3R)-3-[(3R)-6,8-dihydroxy-5-méthyl-1-oxo-3,4-dihydro-1H-isochromén-3-yl]-2-hydroxybutyl}-6-C-{[(2S,3R)-2-hydroxy-3-méthoxy-5-méthyl-5-hexenoyl]amino}-2,2-diméth yl-6-O-méthyl-D-érythro-hexitol [French] [ACD/IUPAC Name]
D-erythro-Hexitol, 1,5-anhydro-2,4-dideoxy-1-C-[(2S,3R)-3-[(3R)-3,4-dihydro-6,8-dihydroxy-5-methyl-1-oxo-1H-2-benzopyran-3-yl]-2-hydroxybutyl]-6-C-[[(2S,3R)-2-hydroxy-3-methoxy-5-methyl-1-oxo-5-hexen- 1-yl]amino]-2,2-dimethyl-6-O-methyl-, (1R,6S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 841.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.2±3.0 kJ/mol
Flash Point: 463.0±34.3 °C
Index of Refraction: 1.550
Molar Refractivity: 156.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.68
ACD/KOC (pH 5.5): 1094.25
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 113.06
ACD/KOC (pH 7.4): 1000.33
Polar Surface Area: 184 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 491.8±3.0 cm3

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