ChemSpider 2D Image | N-[(2S,5R,7E,9E,11R,13S)-2-Amino-5-formyl-13-hydroxy-4-(4-hydroxy-3-iodophenyl)-7,9,11-trimethyl-3,6-dioxo-7,9-tetradecadien-5-yl]-N-methyl-L-alaninamide | C28H40IN3O6

N-[(2S,5R,7E,9E,11R,13S)-2-Amino-5-formyl-13-hydroxy-4-(4-hydroxy-3-iodophenyl)-7,9,11-trimethyl-3,6-dioxo-7,9-tetradecadien-5-yl]-N-methyl-L-alaninamide

  • Molecular FormulaC28H40IN3O6
  • Average mass641.538 Da
  • Monoisotopic mass641.196167 Da
  • ChemSpider ID4946208

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

N-[(2S,5R,7E,9E,11R,13S)-2-Amino-5-formyl-13-hydroxy-4-(4-hydroxy-3-iodophenyl)-7,9,11-trimethyl-3,6-dioxo-7,9-tetradecadien-5-yl]-N-methyl-L-alaninamide [ACD/IUPAC Name]
N-[(2S,5R,7E,9E,11R,13S)-2-Amino-5-formyl-13-hydroxy-4-(4-hydroxy-3-iodophényl)-7,9,11-triméthyl-3,6-dioxo-7,9-tétradécadién-5-yl]-N-méthyl-L-alaninamide [French] [ACD/IUPAC Name]
N-[(2S,5R,7E,9E,11R,13S)-2-Amino-5-formyl-13-hydroxy-4-(4-hydroxy-3-iodphenyl)-7,9,11-trimethyl-3,6-dioxo-7,9-tetradecadien-5-yl]-N-methyl-L-alaninamid [German] [ACD/IUPAC Name]
Propanamide, 2-amino-N-[(1R,3E,5E,7R,9S)-1-[(3S)-3-amino-1-(4-hydroxy-3-iodophenyl)-2-oxobutyl]-1-formyl-9-hydroxy-3,5,7-trimethyl-2-oxo-3,5-decadien-1-yl]-N-methyl-, (2S)- [ACD/Index Name]
(2S)-2-AMINO-N-[(2R,4E,6E,8R,10S)-2-[(3S)-3-AMINO-1-(4-HYDROXY-3-IODOPHENYL)-2-OXOBUTYL]-10-HYDROXY-4,6,8-TRIMETHYL-1,3-DIOXOUNDECA-4,6-DIEN-2-YL]-N-METHYLPROPANAMIDE
108675-63-4 [RN]
Cyclo(L-alanyl-(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethyl-4-nonenoyl-L-alanyl-3-iodo-N-methyl-D-tyrosyl)
L-Alanine, N-(N-(N-(8-hydroxy-2,4,6-trimethyl-1-oxo-4-nonenyl)-L-alanyl)-3-iodo-N-methyl-D-tyrosyl)-, pi-lactone, (2S-(2R*,4E,6S*,8R*))-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 696.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 375.2±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 155.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 6.92
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 28.68
ACD/KOC (pH 7.4): 185.82
Polar Surface Area: 164 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 462.8±3.0 cm3

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