ChemSpider 2D Image | (4S)-6-{[(4S)-4-Ammonio-6-{[(4S)-4-ammonio-6-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)-2-{[(3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]ammo nio}tetrahydro-2H-pyran-3-yl]amino}-6-oxohexyl]amino}-6-oxohexyl]amino}-6-oxo-1,4-hexanediaminium | C31H63N12O10

(4S)-6-{[(4S)-4-Ammonio-6-{[(4S)-4-ammonio-6-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)-2-{[(3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]ammo nio}tetrahydro-2H-pyran-3-yl]amino}-6-oxohexyl]amino}-6-oxohexyl]amino}-6-oxo-1,4-hexanediaminium

  • Molecular FormulaC31H63N12O10
  • Average mass763.904 Da
  • Monoisotopic mass763.476257 Da
  • ChemSpider ID26332018

  • Charge - Charge

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(4S)-6-{[(4S)-4-Ammonio-6-{[(4S)-4-ammonio-6-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)-2-{[(3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]ammo nio}tetrahydro-2H-pyran-3-yl]amino}-6-oxohexyl]amino}-6-oxohexyl]amino}-6-oxo-1,4-hexandiaminium [German] [ACD/IUPAC Name]
(4S)-6-{[(4S)-4-Ammonio-6-{[(4S)-4-ammonio-6-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)-2-{[(3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]ammo nio}tetrahydro-2H-pyran-3-yl]amino}-6-oxohexyl]amino}-6-oxohexyl]amino}-6-oxo-1,4-hexanediaminium [ACD/IUPAC Name]
(4S)-6-{[(4S)-4-Ammonio-6-{[(4S)-4-ammonio-6-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-4-hydroxy-6-(hydroxyméthyl)-2-{[(3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]ammo nio}tétrahydro-2H-pyran-3-yl]amino}-6-oxohexyl]amino}-6-oxohexyl]amino}-6-oxo-1,4-hexanediaminium [French] [ACD/IUPAC Name]
β-D-Gulopyranosylamine, 2-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3,6-diamino-1-oxohexyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-2-deoxy-N-[(3aS,7R,7aS)-octahydro-7-hydroxy-4-oxo-2H-imidazo[4,5 -c]pyridin-2-ylidene]-, 4-carbamate, conjugate pentaacid [ACD/Index Name]
(4S)-6-{[(4S)-4-ammonio-6-{[(4S)-4-ammonio-6-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)-2-{[(2E,3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]ammonio}tet
(4S)-6-{[(4S)-4-ammonio-6-{[(4S)-4-ammonio-6-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)-2-{[(2E,3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]ammonio}tetrahydro-2H-pyran-3-yl]amino}-6-oxohexyl]amino}-6-oxohexyl]amino}-6-oxohexane-1,4-diaminium
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  • Miscellaneous

    • Chemical Class:

      A primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups. ChEBI CHEBI:60829

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 22
#H bond donors: 19
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -7.51
ACD/LogD (pH 5.5): -14.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -13.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 387 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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