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-methoxybutyl}-6-C-{[(2S,3S)-2-hydroxy-3-methoxy-5-methyl-5-hexenoyl]amino}-2,2-dimethy
l-6-O-methyl-D-erythro-hexitol | C32H49NO11

(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-methoxybutyl}-6-C-{[(2S,3S)-2-hydroxy-3-methoxy-5-methyl-5-hexenoyl]amino}-2,2-dimethy l-6-O-methyl-D-erythro-hexitol

  • Molecular FormulaC32H49NO11
  • Average mass623.732 Da
  • Monoisotopic mass623.330566 Da
  • ChemSpider ID24604808
  • 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-methoxybutyl}-6-C-{[(2S,3S)-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-methoxybutyl}-6-C-{[(2S,3S)-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-méthoxybutyl}-6-C-{[(2S,3S)-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-methoxybutyl]-6-C-[[(2S,3S)-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

Density: 1.2±0.1 g/cm3
Boiling Point: 817.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.6±3.0 kJ/mol
Flash Point: 448.4±34.3 °C
Index of Refraction: 1.537
Molar Refractivity: 161.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 442.31
ACD/KOC (pH 5.5): 2724.39
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 404.21
ACD/KOC (pH 7.4): 2489.67
Polar Surface Area: 173 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 517.2±3.0 cm3

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