ChemSpider 2D Image | [(1E,3R,9E,11S,12E,15E,17S,18E,20S)-11-(4-Carbamimidamidobutyl)-1,9,12,15,18-pentahydroxy-3-[hydroxy(imino)methyl]-20-(1H-indol-3-ylmethyl)-21-oxo-3,4,8,11,14,17,20,21,23,24,25,25a-dodecahydro-7H-pyrr olo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl]acetic acid | C35H49N11O9S2

[(1E,3R,9E,11S,12E,15E,17S,18E,20S)-11-(4-Carbamimidamidobutyl)-1,9,12,15,18-pentahydroxy-3-[hydroxy(imino)methyl]-20-(1H-indol-3-ylmethyl)-21-oxo-3,4,8,11,14,17,20,21,23,24,25,25a-dodecahydro-7H-pyrr olo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl]acetic acid

  • Molecular FormulaC35H49N11O9S2
  • Average mass831.962 Da
  • Monoisotopic mass831.315613 Da
  • ChemSpider ID57641954

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

[(1E,3R,9E,11S,12E,15E,17S,18E,20S)-11-(4-Carbamimidamidobutyl)-1,9,12,15,18-pentahydroxy-3-[hydroxy(imino)methyl]-20-(1H-indol-3-ylmethyl)-21-oxo-3,4,8,11,14,17,20,21,23,24,25,25a-dodecahydro-7H-pyrr olo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl]acetic acid [ACD/IUPAC Name]
[(1E,3R,9E,11S,12E,15E,17S,18E,20S)-11-(4-Carbamimidamidobutyl)-1,9,12,15,18-pentahydroxy-3-[hydroxy(imino)methyl]-20-(1H-indol-3-ylmethyl)-21-oxo-3,4,8,11,14,17,20,21,23,24,25,25a-dodecahydro-7H-pyrr olo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl]essigsäure [German] [ACD/IUPAC Name]
7H-Pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosine-17-acetic acid, 11-[4-[(aminoiminomethyl)amino]butyl]-3,4,8,11,14,17,20,21,23,24,25,25a-dodecahydro-1,9,12,15,18-pentahydroxy-3-(hydro xyiminomethyl)-20-(1H-indol-3-ylmethyl)-21-oxo-, (1E,3R,9E,11S,12E,15E,17S,18E,20S)- [ACD/Index Name]
Acide [(1E,3R,9E,11S,12E,15E,17S,18E,20S)-11-(4-carbamimidamidobutyl)-1,9,12,15,18-pentahydroxy-3-[hydroxy(imino)méthyl]-20-(1H-indol-3-ylméthyl)-21-oxo-3,4,8,11,14,17,20,21,23,24,25,25a-dodécahydro-7 H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl]acétique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1212.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 188.6±3.0 kJ/mol
Flash Point: 686.9±37.1 °C
Index of Refraction: 1.735
Molar Refractivity: 208.0±0.5 cm3
#H bond acceptors: 20
#H bond donors: 13
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -5.21
ACD/LogD (pH 5.5): -6.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 393 Å2
Polarizability: 82.5±0.5 10-24cm3
Surface Tension: 75.9±7.0 dyne/cm
Molar Volume: 518.5±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement