ChemSpider 2D Image | Aeruginosin 98C | C29H45BrN6O9S

Aeruginosin 98C

  • Molecular FormulaC29H45BrN6O9S
  • Average mass733.671 Da
  • Monoisotopic mass732.215210 Da
  • ChemSpider ID9977735

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3aS,6R,7aS)-1-[(2R,3R)-2-{[(2R)-3-(3-Brom-4-hydroxyphenyl)-2-hydroxypropanoyl]amino}-3-methylpentanoyl]-2-({4-[(diaminomethylen)amino]butyl}carbamoyl)octahydro-1H-indol-6-ylhydrogensulfat (non-pre ferred name) [German] [ACD/IUPAC Name]
(2S,3aS,6R,7aS)-1-[(2R,3R)-2-{[(2R)-3-(3-Bromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino}-3-methylpentanoyl]-2-({4-[(diaminomethylene)amino]butyl}carbamoyl)octahydro-1H-indol-6-yl hydrogen sulfate (no n-preferred name) [ACD/IUPAC Name]
Aeruginosin 98C
Hydrogénosulfate de (2S,3aS,6R,7aS)-1-[(2R,3R)-2-{[(2R)-3-(3-bromo-4-hydroxyphényl)-2-hydroxypropanoyl]amino}-3-méthylpentanoyl]-2-({4-[(diaminométhylène)amino]butyl}carbamoyl)octahydro-1H-indol-6-yle [French] [ACD/IUPAC Name]
Aeruginosin 98-C

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 168.9±0.5 cm3
#H bond acceptors: 15
#H bond donors: 9
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 2.03
ACD/LogD (pH 5.5): -2.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 255 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 64.1±7.0 dyne/cm
Molar Volume: 452.5±7.0 cm3

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