ChemSpider 2D Image | (2R,4aR,5S,6R)-6-Hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalenyl (3xi)-2-O-[(3xi)-D-xylo-hexopyranosyl]-D-ribo-hexopyranoside | C36H52O15

(2R,4aR,5S,6R)-6-Hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalenyl (3ξ)-2-O-[(3ξ)-D-xylo-hexopyranosyl]-D-ribo-hexopyranoside

  • Molecular FormulaC36H52O15
  • Average mass724.789 Da
  • Monoisotopic mass724.330627 Da
  • ChemSpider ID28284868

  • defined stereocentres - 10 of 15 defined stereocentres

More details:

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(2R,4aR,5S,6R)-6-Hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalenyl (3ξ)-2-O-[(3ξ)-D-xylo-hexopyranosyl]-D-ribo-hexopyranoside [ACD/IUPAC Name]
(2R,4aR,5S,6R)-6-Hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalinyl-(3ξ)-2-O-[(3ξ)-D-xylo-hexopyranosyl]-D-ribo-hexopyranosid [German] [ACD/IUPAC Name]
(3ξ)-2-O-[(3ξ)-D-xylo-Hexopyranosyl]-D-ribo-hexopyranoside de (2R,4aR,5S,6R)-6-hydroxy-1,1,4a,6-tétraméthyl-5-{[(2-oxo-2H-chromén-7-yl)oxy]méthyl}décahydro-2-naphtalényle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-2-one, 7-[[(1S,2R,6R,8aR)-6-[[(3ξ)-2-O-[(3ξ)-D-xylo-hexopyranosyl]-D-ribo-hexopyranosyl]oxy]decahydro-2-hydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]methoxy]- [ACD/Index Name]
persicaoside A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 912.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.0±3.0 kJ/mol
Flash Point: 280.8±27.8 °C
Index of Refraction: 1.638
Molar Refractivity: 177.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.98
ACD/KOC (pH 5.5): 93.53
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.98
ACD/KOC (pH 7.4): 93.52
Polar Surface Area: 234 Å2
Polarizability: 70.5±0.5 10-24cm3
Surface Tension: 77.2±5.0 dyne/cm
Molar Volume: 495.2±5.0 cm3

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