ChemSpider 2D Image | 4-[(7S,10S,13S)-10-(4-Aminobutyl)-7-(3-aminopropyl)-13-(1H-indol-3-ylmethyl)-12-methyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadec in-17-yl]benzoic acid | C43H50N8O5S

4-[(7S,10S,13S)-10-(4-Aminobutyl)-7-(3-aminopropyl)-13-(1H-indol-3-ylmethyl)-12-methyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadec in-17-yl]benzoic acid

  • Molecular FormulaC43H50N8O5S
  • Average mass790.973 Da
  • Monoisotopic mass790.362488 Da
  • ChemSpider ID129309007

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-[(7S,10S,13S)-10-(4-Aminobutyl)-7-(3-aminopropyl)-13-(1H-indol-3-ylmethyl)-12-methyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadec in-17-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[(7S,10S,13S)-10-(4-Aminobutyl)-7-(3-aminopropyl)-13-(1H-indol-3-ylmethyl)-12-methyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadec in-17-yl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-13-(1H-indol-3-ylméthyl)-12-méthyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodécahydropyrido[2,3-b][1,5,8,11,14]benzothiatétraazacyclohe ptadécin-17-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-13-(1H-indol-3-ylmethyl)-12-methyl-8,11,14-trioxopyrido[2,3-b][1,5,8,11,14]benzothiatetraaz acycloheptadecin-17-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1108.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 170.6±3.0 kJ/mol
Flash Point: 623.9±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 223.6±0.3 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 1.88
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 234 Å2
Polarizability: 88.7±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 643.1±3.0 cm3

Click to predict properties on the Chemicalize site


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