ChemSpider 2D Image | (1S,5S,7R,8R,11S,13R)-5-[(1E,3Z)-4-Bromo-1,3-butadien-1-yl]-1,7-dihydroxy-5,8-dimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-13-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside | C28H45BrO10

(1S,5S,7R,8R,11S,13R)-5-[(1E,3Z)-4-Bromo-1,3-butadien-1-yl]-1,7-dihydroxy-5,8-dimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-13-yl 6-deoxy-2,3,4-tri-O-methyl-α-L-mannopyranoside

  • Molecular FormulaC28H45BrO10
  • Average mass621.555 Da
  • Monoisotopic mass620.219604 Da
  • ChemSpider ID78436464

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,5S,7R,8R,11S,13R)-5-[(1E,3Z)-4-Brom-1,3-butadien-1-yl]-1,7-dihydroxy-5,8-dimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-13-yl-6-desoxy-2,3,4-tri-O-methyl-α-L-mannopyranosid [German] [ACD/IUPAC Name]
(1S,5S,7R,8R,11S,13R)-5-[(1E,3Z)-4-Bromo-1,3-butadien-1-yl]-1,7-dihydroxy-5,8-dimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-13-yl 6-deoxy-2,3,4-tri-O-methyl-α-L-mannopyranoside [ACD/IUPAC Name]
4,15-Dioxabicyclo[9.3.1]pentadecan-3-one, 5-[(1E,3Z)-4-bromo-1,3-butadien-1-yl]-13-[(6-deoxy-2,3,4-tri-O-methyl-α-L-mannopyranosyl)oxy]-1,7-dihydroxy-5,8-dimethyl-, (1S,5S,7R,8R,11S,13R)- [ACD/Index Name]
6-Désoxy-2,3,4-tri-O-méthyl-α-L-mannopyranoside de (1S,5S,7R,8R,11S,13R)-5-[(1E,3Z)-4-bromo-1,3-butadién-1-yl]-1,7-dihydroxy-5,8-diméthyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadéc-13-yle [French] [ACD/IUPAC Name]
18Z-lyngbyaloside C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 699.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.1±6.0 kJ/mol
Flash Point: 376.9±31.5 °C
Index of Refraction: 1.544
Molar Refractivity: 148.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.10
ACD/KOC (pH 5.5): 1196.81
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.09
ACD/KOC (pH 7.4): 1196.76
Polar Surface Area: 122 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 470.0±5.0 cm3

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