ChemSpider 2D Image | (1R,3S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(3-Amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11,12-dimethyl-5,6,9-trioxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-p entaene-24-carboxylic acid | C34H47NO14

(1R,3S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(3-Amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11,12-dimethyl-5,6,9-trioxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-p entaene-24-carboxylic acid

  • Molecular FormulaC34H47NO14
  • Average mass693.735 Da
  • Monoisotopic mass693.299683 Da
  • ChemSpider ID23339023

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(1R,3S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(3-Amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11,12-dimethyl-5,6,9-trioxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-p entaene-24-carboxylic acid [ACD/IUPAC Name]
(1R,3S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(3-Amino-3,6-didesoxy-β-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11,12-dimethyl-5,6,9-trioxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19- pentaen-24-carbonsäure [German] [ACD/IUPAC Name]
10,27-Dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid, 21-[(3-amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11,12-dimethyl-5,6,9-trioxo-, (1R,3S,7E,11R,12S,13E ,15E,17E,19E,21R,23S,24R,25S)- [ACD/Index Name]
Acide (1R,3S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(3-amino-3,6-didésoxy-β-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11,12-diméthyl-5,6,9-trioxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15, 17,19-pentaène-24-carboxylique [French] [ACD/IUPAC Name]
(1R,3S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(3-amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11,12-dimethyl-5,6,9-trioxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid, 21-[(3-amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11,12-dimethyl-5,6,9-trioxo-, (1R,3S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-
tetrin C

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

Density: 1.4±0.1 g/cm3
Boiling Point: 968.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.0±6.0 kJ/mol
Flash Point: 539.7±34.3 °C
Index of Refraction: 1.609
Molar Refractivity: 172.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: -0.11
ACD/LogD (pH 5.5): -3.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 253 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 70.7±5.0 dyne/cm
Molar Volume: 499.1±5.0 cm3

Click to predict properties on the Chemicalize site


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