ChemSpider 2D Image | DESFERRICOPROGEN | C35H56N6O13

DESFERRICOPROGEN

  • Molecular FormulaC35H56N6O13
  • Average mass768.852 Da
  • Monoisotopic mass768.390564 Da
  • ChemSpider ID32700088

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3E)-5-(Hydroxy{3-[(2S,5S)-5-(3-{hydroxy[(2E)-5-hydroxy-3-methyl-2-pentenoyl]amino}propyl)-3,6-dioxo-2-piperazinyl]propyl}amino)-3-methyl-5-oxo-3-penten-1-yl N2-acetyl-N5-hydroxy-N5-[(2E)-5-hydr oxy-3-methyl-2-pentenoyl]-L-ornithinate [ACD/IUPAC Name]
(3E)-5-(Hydroxy{3-[(2S,5S)-5-(3-{hydroxy[(2E)-5-hydroxy-3-methyl-2-pentenoyl]amino}propyl)-3,6-dioxo-2-piperazinyl]propyl}amino)-3-methyl-5-oxo-3-penten-1-yl-N2-acetyl-N5-hydroxy-N5-[(2E)-5-hydr oxy-3-methyl-2-pentenoyl]-L-ornithinat [German] [ACD/IUPAC Name]
30315-65-2 [RN]
DESFERRICOPROGEN
L-Ornithine, N2-acetyl-N5-hydroxy-N5-[(2E)-5-hydroxy-3-methyl-1-oxo-2-penten-1-yl]-, (3E)-5-[hydroxy[3-[(2S,5S)-5-[3-[hydroxy[(2E)-5-hydroxy-3-methyl-1-oxo-2-penten-1-yl]amino]propyl]-3,6-dioxo- 
2-piperazinyl]propyl]amino]-3-methyl-5-oxo-3-penten-1-yl ester [ACD/Index Name]
N2-Acétyl-N5-hydroxy-N5-[(2E)-5-hydroxy-3-méthyl-2-pentenoyl]-L-ornithinate de (3E)-5-(hydroxy{3-[(2S,5S)-5-(3-{hydroxy[(2E)-5-hydroxy-3-méthyl-2-pentenoyl]amino}propyl)-3,6-dioxo-2-pipérazinyl] propyl}amino)-3-méthyl-5-oxo-3-pentén-1-yle [French] [ACD/IUPAC Name]
(3E)-5-(hydroxy{3-[(2S,5S)-5-(3-{hydroxy[(2E)-5-hydroxy-3-methylpent-2-enoyl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino)-3-methyl-5-oxopent-3-en-1-yl N(2)-acetyl-N(5)-hydroxy-N(5)-[(2E)-5-hydroxy-3-methylpent-2-enoyl]-L-ornithinate
N(α)-Acetylfusarinines

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

KJ1HG53L71 [DBID]
UNII:KJ1HG53L71 [DBID]
UNII-KJ1HG53L71 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2<s tereo>E</stereo>)-5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of <element>N</element><smallsup>2</smallsup>-acetyl-<element>N</element><smallsup>5</smallsup>-hydroxy-<stereo>L</stereo>-ornithine in which the <element>N</element><smallsup>5</smallsup> nitrogen ha s been acylated by a (2<stereo>E</stereo>)-5-hydroxy-3-methylpent-2-enoyl group. ChEBI CHEBI:83125
      A member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E) -5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N(2)-acetyl-N( 5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group. ChEBI CHEBI:83125
      A member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E) -5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N2-acetyl-N5-h ydroxy-L-ornithine in which the N5 nitrogen ha; s been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83125

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.554
Molar Refractivity: 193.1±0.3 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: -1.67
ACD/LogD (pH 5.5): -2.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.80
ACD/LogD (pH 7.4): -2.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.71
Polar Surface Area: 276 Å2
Polarizability: 76.6±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 603.0±3.0 cm3

Click to predict properties on the Chemicalize site


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