ChemSpider 2D Image | (2R)-2-({[(5S,6S)-5-{[(2S,3R,4S,5R,6R)-5-Amino-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbony
l}amino)propanoic acid | C34H34N2O14

(2R)-2-({[(5S,6S)-5-{[(2S,3R,4S,5R,6R)-5-Amino-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbony l}amino)propanoic acid

  • Molecular FormulaC34H34N2O14
  • Average mass694.639 Da
  • Monoisotopic mass694.200989 Da
  • ChemSpider ID65186
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2R)-2-({[(5S,6S)-5-{[(2S,3R,4S,5R,6R)-5-Amino-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbony l}amino)propanoic acid [ACD/IUPAC Name]
(2R)-2-({[(5S,6S)-5-{[(2S,3R,4S,5R,6R)-5-Amino-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbony l}amino)propansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-({[(5S,6S)-5-{[(2S,3R,4S,5R,6R)-5-amino-3,4-dihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-1,6,9,14-tétrahydroxy-11-méthoxy-3-méthyl-8,13-dioxo-5,6,8,13-tétrahydrobenzo[a]tétracén-2-yl]c arbonyl}amino)propanoïque [French] [ACD/IUPAC Name]
β-D-Galactopyranoside, (5S,6S)-2-[[[(1R)-1-carboxyethyl]amino]carbonyl]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-5-yl 4-amino-4,6-dideoxy- [ACD/Index Name]
128110-33-8 [RN]
Desxylosyl-benanomicin B
Dexylosylbenanomicin B

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1018.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.8±3.0 kJ/mol
Flash Point: 569.6±34.3 °C
Index of Refraction: 1.756
Molar Refractivity: 167.6±0.4 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 4.64
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 276 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 111.0±5.0 dyne/cm
Molar Volume: 408.7±5.0 cm3

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