ChemSpider 2D Image | Benanomicin A | C39H41NO19

Benanomicin A

  • Molecular FormulaC39H41NO19
  • Average mass827.738 Da
  • Monoisotopic mass827.227295 Da
  • ChemSpider ID389969

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

2-({[(5S,6S)-5-{[(2S,3R,4S,5S,6R)-3,5-Dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dio xo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}amino)propanoic acid [ACD/IUPAC Name]
2-({[(5S,6S)-5-{[(2S,3R,4S,5S,6R)-3,5-Dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dio xo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}amino)propansäure [German] [ACD/IUPAC Name]
Acide 2-({[(5S,6S)-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-méthyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytétrahydro-2H-pyran-2-yl]oxy}tétrahydro-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]carbonyl}amino)propanoïque [French] [ACD/IUPAC Name]
Benanomicin A
β-D-Galactopyranoside, (5S,6S)-2-[[(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 6-deoxy-3-O-β-D-xylopyranosyl- [ACD/Index Name]

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

C06788 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1146.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 177.1±3.0 kJ/mol
Flash Point: 647.0±34.3 °C
Index of Refraction: 1.754
Molar Refractivity: 193.1±0.4 cm3
#H bond acceptors: 20
#H bond donors: 11
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 5.24
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 329 Å2
Polarizability: 76.5±0.5 10-24cm3
Surface Tension: 116.7±5.0 dyne/cm
Molar Volume: 472.1±5.0 cm3

Click to predict properties on the Chemicalize site


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