ChemSpider 2D Image | N-{3-[(3-Amino-3-oxo-1-propen-2-yl)amino]-3-oxo-1-propen-2-yl}-2-[(11E)-37-sec-butyl-18-(2,3-dihydroxy-2-butanyl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylene-6,9, 16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecaazanonacyclo[23.23.9.3~29,35~.1~2,5~.1~12,15~.1~19,22~.1~54,57~.0~1,53~.0~32,60~]tetrahexa conta-2(64),4,12(63),19(62),21,29,31,33,51,5 | C72H85N19O18S5

N-{3-[(3-Amino-3-oxo-1-propen-2-yl)amino]-3-oxo-1-propen-2-yl}-2-[(11E)-37-sec-butyl-18-(2,3-dihydroxy-2-butanyl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylene-6,9, 16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecaazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexa conta-2(64),4,12(63),19(62),21,29,31,33,51,5

  • Molecular FormulaC72H85N19O18S5
  • Average mass1664.887 Da
  • Monoisotopic mass1663.492310 Da
  • ChemSpider ID10469505

  • Double-bond stereo - Double-bond stereo

More details:

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

N-{3-[(3-Amino-3-oxo-1-propen-2-yl)amino]-3-oxo-1-propen-2-yl}-2-[(11E)-37-sec-butyl-18-(2,3-dihydroxy-2-butanyl)-11-ethyliden-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylen-6,9,16 ;,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecaazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaco 
nta-2(64),4,12(63),19(62),21,29,31,33,51,54, [German] [ACD/IUPAC Name]
N-{3-[(3-Amino-3-oxo-1-propen-2-yl)amino]-3-oxo-1-propen-2-yl}-2-[(11E)-37-sec-butyl-18-(2,3-dihydroxy-2-butanyl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylene-6,9, ;16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecaazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexa ;conta-2(64),4,12(63),19(62),21,29,31,33,51,5 [ACD/IUPAC Name]
N-{3-[(3-Amino-3-oxo-1-propén-2-yl)amino]-3-oxo-1-propén-2-yl}-2-[(11E)-37-sec-butyl-18-(2,3-dihydroxy-2-butanyl)-11-éthylidène-59-hydroxy-8,31-bis(1-hydroxyéthyl)-26,40,46-triméthyl-43-méthylène-6,9, ;16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tétrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadécaazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tétrahexa ;conta-2(64),4,12(63),19(62),21,29,31,33,51,5 [French] [ACD/IUPAC Name]
N-{3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl}-2-[(11E)-37-(butan-2-yl)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene
Pharmakon1600-01505111
XN6300100

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

A-8506 [DBID]
NSC 170365 [DBID]
NSC 81722 [DBID]
X 146 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Antibiotic; DNA/RNA Synthesis inhibitor TargetMol T1679

    • Bio Activity:

      Antibiotic that inhibits bacterial protein synthesis. Inhibits mRNA-tRNA translocation by GTPase elongation factor G (EF-G), EF-TU(GTP)-catalyzed aa-tRNA delivery and the activity of initiation factor 2 (IF-2). Antitumor agent; induces cell cycle arrest and apoptosis in breast cancer cells via downregulation of FOXM1 expression. Tocris Bioscience 3267
      Antibiotic that inhibits bacterial protein synthesis. Inhibits mRNA-tRNA translocation by GTPase elongation factor G (EF-G), EF-TU(GTP)-catalyzed aa-tRNA delivery and the activity of initiation factor 2 (IF-2). Antitumor agent; induces cell cycle arrest and apoptosis in breast cancer cells via downregulation of FOXM1 expression. Tocris Bioscience 3267
      Antibiotic, inhibits protein synthesis Tocris Bioscience 3267
      Cell Biology Tocris Bioscience 3267
      Cell Metabolism Tocris Bioscience 3267
      DNA Damage/DNA Repair;Microbiology & Virology TargetMol T1679
      DNA synthesis TargetMol T1679
      DNA, RNA and Protein Synthesis Tocris Bioscience 3267

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: 1.768
Molar Refractivity: 419.4±0.5 cm3
#H bond acceptors: 37
#H bond donors: 18
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -8.88
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 701 Å2
Polarizability: 166.3±0.5 10-24cm3
Surface Tension: 71.8±7.0 dyne/cm
Molar Volume: 1011.7±7.0 cm3

Click to predict properties on the Chemicalize site


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