ChemSpider 2D Image | (2S)-1-{[3-O-(2-Acetamido-4-amino-2,4,6-trideoxy-beta-D-galactopyranosyl)-alpha-D-glucopyranosyl]oxy}-3-(heptanoyloxy)-2-propanyl (7Z)-7-pentadecenoate | C39H70N2O13

(2S)-1-{[3-O-(2-Acetamido-4-amino-2,4,6-trideoxy-β-D-galactopyranosyl)-α-D-glucopyranosyl]oxy}-3-(heptanoyloxy)-2-propanyl (7Z)-7-pentadecenoate

  • Molecular FormulaC39H70N2O13
  • Average mass774.979 Da
  • Monoisotopic mass774.487793 Da
  • ChemSpider ID26325705
  • 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

(2s)-1-({3-O-[2-(Acetylamino)-4-Amino-2,4,6-Trideoxy-β-D-Galactopyranosyl]-α-D-Glucopyranosyl}oxy)-3-(Heptanoyloxy)propan-2-Yl (7z)-Pentadec-7-Enoate
(2S)-1-{[3-O-(2-Acetamido-4-amino-2,4,6-trideoxy-β-D-galactopyranosyl)-α-D-glucopyranosyl]oxy}-3-(heptanoyloxy)-2-propanyl (7Z)-7-pentadecenoate [ACD/IUPAC Name]
(2S)-1-{[3-O-(2-Acetamido-4-amino-2,4,6-tridesoxy-β-D-galactopyranosyl)-α-D-glucopyranosyl]oxy}-3-(heptanoyloxy)-2-propanyl-(7Z)-7-pentadecenoat [German] [ACD/IUPAC Name]
(7Z)-7-Pentadécénoate de (2S)-1-{[3-O-(2-acétamido-4-amino-2,4,6-tridésoxy-β-D-galactopyranosyl)-α-D-glucopyranosyl]oxy}-3-(heptanoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
7-Pentadecenoic acid, (1S)-2-[[3-O-[2-(acetylamino)-4-amino-2,4,6-trideoxy-β-D-galactopyranosyl]-α-D-glucopyranosyl]oxy]-1-[[(1-oxoheptyl)oxy]methyl]ethyl ester, (7Z)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 886.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.4±6.0 kJ/mol
Flash Point: 490.2±34.3 °C
Index of Refraction: 1.534
Molar Refractivity: 202.4±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 4
ACD/LogP: 8.06
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 69.95
ACD/KOC (pH 5.5): 115.89
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 2601.56
ACD/KOC (pH 7.4): 4309.77
Polar Surface Area: 226 Å2
Polarizability: 80.3±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 651.7±5.0 cm3

Click to predict properties on the Chemicalize site






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