ChemSpider 2D Image | Merotocin | C48H68FN11O12S

Merotocin

  • Molecular FormulaC48H68FN11O12S
  • Average mass1042.183 Da
  • Monoisotopic mass1041.475342 Da
  • ChemSpider ID34994563
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

1190083-57-8 [RN]
9947
Glycinamide, N-[[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-methylpropyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloeicos-3- yl]carbonyl]-N-[(4-fluorophenyl)methyl]glycyl-L-leucyl- [ACD/Index Name]
merotocina [Spanish] [INN]
mérotocine [French] [INN]
merotocinum [Latin] [INN]
N-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-N-(4-fluorbe nzyl)glycyl-L-leucylglycinamid [German] [ACD/IUPAC Name]
N-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-N-(4-fluorob enzyl)glycyl-L-leucylglycinamide [ACD/IUPAC Name]
N-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoéthyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-N-(4-fluorob enzyl)glycyl-L-leucylglycinamide [French] [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 1512.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 241.8±3.0 kJ/mol
Flash Point: 868.3±34.3 °C
Index of Refraction: 1.544
Molar Refractivity: 264.5±0.3 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -2.76
ACD/LogD (pH 5.5): -2.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.29
ACD/LogD (pH 7.4): -2.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.28
Polar Surface Area: 399 Å2
Polarizability: 104.9±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 837.4±3.0 cm3

Click to predict properties on the Chemicalize site





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