ChemSpider 2D Image | Methyl (3S,4R,4aR)-1,4,8-trihydroxy-7-[(2S)-5-hydroxy-2-[(1R,2S)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-2-(methoxycarbonyl)-4-oxo-3,4-dihydro-2H-chromen-6-yl]-3-methyl-9-oxo-2,3,4,9-tetrahydro-4aH-x anthene-4a-carboxylate | C33H34O15

Methyl (3S,4R,4aR)-1,4,8-trihydroxy-7-[(2S)-5-hydroxy-2-[(1R,2S)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-2-(methoxycarbonyl)-4-oxo-3,4-dihydro-2H-chromen-6-yl]-3-methyl-9-oxo-2,3,4,9-tetrahydro-4aH-x anthene-4a-carboxylate

  • Molecular FormulaC33H34O15
  • Average mass670.614 Da
  • Monoisotopic mass670.189758 Da
  • ChemSpider ID44210802

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,4R,4aR)-1,4,8-Trihydroxy-7-[(2S)-5-hydroxy-2-[(1R,2S)-1-hydroxy-4-méthoxy-2-méthyl-4-oxobutyl]-2-(méthoxycarbonyl)-4-oxo-3,4-dihydro-2H-chromén-6-yl]-3-méthyl-9-oxo-2,3,4,9-tétrahydro-4aH-xanthène -4a-carboxylate de méthyle [French] [ACD/IUPAC Name]
4aH-Xanthene-4a-carboxylic acid, 7-[(2S)-3,4-dihydro-5-hydroxy-2-[(1R,2S)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-2-(methoxycarbonyl)-4-oxo-2H-1-benzopyran-6-yl]-2,3,4,9-tetrahydro-1,4,8-trihydroxy-3 -methyl-9-oxo-, methyl ester, (3S,4R,4aR)- [ACD/Index Name]
Methyl (3S,4R,4aR)-1,4,8-trihydroxy-7-[(2S)-5-hydroxy-2-[(1R,2S)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-2-(methoxycarbonyl)-4-oxo-3,4-dihydro-2H-chromen-6-yl]-3-methyl-9-oxo-2,3,4,9-tetrahydro-4aH-x anthene-4a-carboxylate [ACD/IUPAC Name]
Methyl-(3S,4R,4aR)-1,4,8-trihydroxy-7-[(2S)-5-hydroxy-2-[(1R,2S)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-2-(methoxycarbonyl)-4-oxo-3,4-dihydro-2H-chromen-6-yl]-3-methyl-9-oxo-2,3,4,9-tetrahydro-4aH-x anthen-4a-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 860.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.0±3.0 kJ/mol
Flash Point: 273.3±27.8 °C
Index of Refraction: 1.665
Molar Refractivity: 158.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 18.75
ACD/KOC (pH 5.5): 111.96
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 233 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 84.3±5.0 dyne/cm
Molar Volume: 428.0±5.0 cm3

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