ChemSpider 2D Image | (2R)-2-({[(5S,6S)-1,6,9,14-Tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}ami no)propanoic acid | C34H33NO15

(2R)-2-({[(5S,6S)-1,6,9,14-Tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}ami no)propanoic acid

  • Molecular FormulaC34H33NO15
  • Average mass695.623 Da
  • Monoisotopic mass695.184998 Da
  • ChemSpider ID4586245

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R)-2-({[(5S,6S)-1,6,9,14-Tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}ami no)propanoic acid [ACD/IUPAC Name]
(2R)-2-({[(5S,6S)-1,6,9,14-Tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}ami no)propansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-({[(5S,6S)-1,6,9,14-tétrahydroxy-11-méthoxy-3-méthyl-8,13-dioxo-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-5,6,8,13-tétrahydrobenzo[a]tétracén-2-yl]carbon yl}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 6-deoxy- [ACD/Index Name]
133806-62-9 [RN]
D-Alanine, N-((5-((6-deoxy-β-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-
D-Alanine,N-[[5-[(6-deoxy-b-D-galactopyranosyl)oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(5S-trans)- (9CI)
Dexylosylbenanomicin A

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

AIDS003750 [DBID]
AIDS-003750 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1020.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.1±3.0 kJ/mol
Flash Point: 570.7±34.3 °C
Index of Refraction: 1.759
Molar Refractivity: 165.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 5.19
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 270 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 113.6±5.0 dyne/cm
Molar Volume: 402.5±5.0 cm3

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