ChemSpider 2D Image | (1S,2S,5S,9S,11R,12S,13R)-5-[(1E,3E)-4-Bromo-1,3-butadien-1-yl]-1-hydroxy-9-methoxy-2,7,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl 6-deoxy-2,4-di-O-methyl-alpha-L-mannopyranoside | C29H45BrO10

(1S,2S,5S,9S,11R,12S,13R)-5-[(1E,3E)-4-Bromo-1,3-butadien-1-yl]-1-hydroxy-9-methoxy-2,7,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl 6-deoxy-2,4-di-O-methyl-α-L-mannopyranoside

  • Molecular FormulaC29H45BrO10
  • Average mass633.566 Da
  • Monoisotopic mass632.219604 Da
  • ChemSpider ID9631249

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1S,2S,5S,9S,11R,12S,13R)-5-[(1E,3E)-4-Brom-1,3-butadien-1-yl]-1-hydroxy-9-methoxy-2,7,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl-6-desoxy-2,4-di-O-methyl-α-L-mannopyranosid [German] [ACD/IUPAC Name]
(1S,2S,5S,9S,11R,12S,13R)-5-[(1E,3E)-4-Bromo-1,3-butadien-1-yl]-1-hydroxy-9-methoxy-2,7,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl 6-deoxy-2,4-di-O-methyl-α-L-mannopyranoside [ACD/IUPAC Name]
4,15-Dioxabicyclo[9.3.1]pentadec-7-en-3-one, 5-[(1E,3E)-4-bromo-1,3-butadien-1-yl]-13-[(6-deoxy-2,4-di-O-methyl-α-L-mannopyranosyl)oxy]-1-hydroxy-9-methoxy-2,7,12-trimethyl-, (1S,2S,5S,9S,11R,12S, 13R)- [ACD/Index Name]
6-Désoxy-2,4-di-O-méthyl-α-L-mannopyranoside de (1S,2S,5S,9S,11R,12S,13R)-5-[(1E,3E)-4-bromo-1,3-butadién-1-yl]-1-hydroxy-9-méthoxy-2,7,12-triméthyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadéc-7-én-13- yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 726.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.2±6.0 kJ/mol
Flash Point: 393.3±32.9 °C
Index of Refraction: 1.548
Molar Refractivity: 152.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 264.04
ACD/KOC (pH 5.5): 1883.81
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 264.03
ACD/KOC (pH 7.4): 1883.72
Polar Surface Area: 122 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 480.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement