ChemSpider 2D Image | pradimicin A | C40H44N2O18

pradimicin A

  • Molecular FormulaC40H44N2O18
  • Average mass840.780 Da
  • Monoisotopic mass840.258911 Da
  • ChemSpider ID4586139

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2R)-2-({[(5S,6S)-1,6,9,14-Tetrahydroxy-5-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-11-methoxy- 3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}amino)propanoic acid [ACD/IUPAC Name]
(2R)-2-({[(5S,6S)-1,6,9,14-Tetrahydroxy-5-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-11-methoxy- 3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}amino)propansäure [German] [ACD/IUPAC Name]
(2R)-2-({[(5S,6S)-1,6,9,14-Tetrahydroxy-5-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}amino)propanoic acid (non-preferred name)
117704-65-1 [RN]
Acide (2R)-2-({[(5S,6S)-1,6,9,14-tétrahydroxy-5-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-méthyl-5-(méthylamino)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-yl]oxy}-11-mé thoxy-3-méthyl-8,13-dioxo-5,6,8,13-tétrahydrobenzo[a]tétracén-2-yl]carbonyl}amino)propanoïque [French] [ACD/IUPAC Name]
pradimicin A
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 4,6-dideoxy-4-(methylamino)-3 -O-β-D-xylopyranosyl- [ACD/Index 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 4,6-dideoxy-4-(methylamino)-3-O-β-D-xylopyranosyl-
(2R)-2-({[(5S,6S)-1,6,9,14-tetrahydroxy-5-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-11-methoxy-
(2R)-2-({[(5S,6S)-1,6,9,14-tetrahydroxy-5-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}amino)propanoic acid
More...

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

AIDS000290 [DBID]
AIDS-000290 [DBID]
AIDS001514 [DBID]
AIDS-001514 [DBID]
AIDS001516 [DBID]
AIDS-001516 [DBID]
BMY 28567 [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: 1120.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 172.7±3.0 kJ/mol
Flash Point: 631.3±34.3 °C
Index of Refraction: 1.735
Molar Refractivity: 199.8±0.4 cm3
#H bond acceptors: 20
#H bond donors: 11
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 5.10
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 321 Å2
Polarizability: 79.2±0.5 10-24cm3
Surface Tension: 107.1±5.0 dyne/cm
Molar Volume: 498.2±5.0 cm3

Click to predict properties on the Chemicalize site


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