ChemSpider 2D Image | (2S,3aS,6R,7aS)-2-({4-[(Diaminomethylene)amino]butyl}carbamoyl)-1-[(2R,3R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-3-methylpentanoyl]octahydro-1H-indol-6-yl hydrogen sulfate (non-prefer red name) | C29H46N6O9S

(2S,3aS,6R,7aS)-2-({4-[(Diaminomethylene)amino]butyl}carbamoyl)-1-[(2R,3R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-3-methylpentanoyl]octahydro-1H-indol-6-yl hydrogen sulfate (non-prefer red name)

  • Molecular FormulaC29H46N6O9S
  • Average mass654.775 Da
  • Monoisotopic mass654.304688 Da
  • ChemSpider ID392303

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3aS,6R,7aS)-2-({4-[(Diaminomethylen)amino]butyl}carbamoyl)-1-[(2R,3R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-3-methylpentanoyl]octahydro-1H-indol-6-ylhydrogensulfat (non-preferred name) [German] [ACD/IUPAC Name]
(2S,3aS,6R,7aS)-2-({4-[(Diaminomethylene)amino]butyl}carbamoyl)-1-[(2R,3R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-3-methylpentanoyl]octahydro-1H-indol-6-yl hydrogen sulfate (non-prefer red name) [ACD/IUPAC Name]
Hydrogénosulfate de (2S,3aS,6R,7aS)-2-({4-[(diaminométhylène)amino]butyl}carbamoyl)-1-[(2R,3R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphényl)propanoyl]amino}-3-méthylpentanoyl]octahydro-1H-indol-6-yle (non-pr eferred name) [French] [ACD/IUPAC Name]
AB3
AEB
aeruginosin 98-B

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 161.4±0.5 cm3
#H bond acceptors: 15
#H bond donors: 9
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 1.04
ACD/LogD (pH 5.5): -2.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 255 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 62.4±7.0 dyne/cm
Molar Volume: 440.0±7.0 cm3

Click to predict properties on the Chemicalize site


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