ChemSpider 2D Image | 2-[(7R,10S,13R,16R,19R,22S)-25-Amino-13-(4-aminobutyl)-7,22-dibenzyl-10-(1-hydroxyethyl)-16,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan -5-yl]acetamide | C57H70N12O9S2

2-[(7R,10S,13R,16R,19R,22S)-25-Amino-13-(4-aminobutyl)-7,22-dibenzyl-10-(1-hydroxyethyl)-16,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan -5-yl]acetamide

  • Molecular FormulaC57H70N12O9S2
  • Average mass1131.371 Da
  • Monoisotopic mass1130.483032 Da
  • ChemSpider ID23140374

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

1,2-Dithia-5,8,11,14,17,20,23-heptaazacyclohexacosane-5-acetamide, 25-amino-13-(4-aminobutyl)-10-(1-hydroxyethyl)-16,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-7,22-bis(phenylmethyl)-, (7 R,10S,13R,16R,19R,22S)- [ACD/Index Name]
2-[(7R,10S,13R,16R,19R,22S)-25-Amino-13-(4-aminobutyl)-7,22-dibenzyl-10-(1-hydroxyethyl)-16,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan -5-yl]acetamid [German] [ACD/IUPAC Name]
2-[(7R,10S,13R,16R,19R,22S)-25-Amino-13-(4-aminobutyl)-7,22-dibenzyl-10-(1-hydroxyethyl)-16,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan -5-yl]acetamide [ACD/IUPAC Name]
2-[(7R,10S,13R,16R,19R,22S)-25-Amino-13-(4-aminobutyl)-7,22-dibenzyl-10-(1-hydroxyéthyl)-16,19-bis(1H-indol-3-ylméthyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan -5-yl]acétamide [French] [ACD/IUPAC Name]
2-[25-Amino-13-(4-amino-butyl)-7,22-dibenzyl-10-(1-hydroxy-ethyl)-16,19-bis-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaaza-cyclohexacos-5-yl]-acetamide
CHEMBL406951

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1505.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 243.1±3.0 kJ/mol
Flash Point: 864.2±34.3 °C
Index of Refraction: 1.609
Molar Refractivity: 309.8±0.3 cm3
#H bond acceptors: 21
#H bond donors: 15
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 1.15
ACD/LogD (pH 5.5): -2.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 392 Å2
Polarizability: 122.8±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 894.3±3.0 cm3

Click to predict properties on the Chemicalize site


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