ChemSpider 2D Image | N-({(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-Amino-22,42-bis(2-amino-2-oxoethyl)-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-28-[(1R)-1-hydroxyethyl]-13-(1-hydroxye thyl)-45-isobutyl-16-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacont -36-yl}carbonyl)-L-histidyl-L-glutaminyl-L-a | C103H147N27O37S5

N-({(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-Amino-22,42-bis(2-amino-2-oxoethyl)-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-28-[(1R)-1-hydroxyethyl]-13-(1-hydroxye thyl)-45-isobutyl-16-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacont -36-yl}carbonyl)-L-histidyl-L-glutaminyl-L-a

  • Molecular FormulaC103H147N27O37S5
  • Average mass2515.753 Da
  • Monoisotopic mass2513.905518 Da
  • ChemSpider ID26232112

  • defined stereocentres - 23 of 24 defined stereocentres

More details:

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

L-Tryptophan, N-[[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-22,42-bis(2-amino-2-oxoethyl)-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-28-[(1R)-1-hydroxyethyl]-13-(1-hydr oxyethyl)-45-(2-methylpropyl)-16-[2-(methylthio)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-39-(phenylmethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabi cyclo[23.22.4]henpentacont-36-yl]carbonyl]-L [ACD/Index Name]
N-({(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-Amino-22,42-bis(2-amino-2-oxoethyl)-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-28-[(1R)-1-hydroxyethyl]-13-(1-hydroxye thyl)-45-isobutyl-16-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacont -36-yl}carbonyl)-L-histidyl-L-glutaminyl-L-a [ACD/IUPAC Name]
N-({(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-Amino-22,42-bis(2-amino-2-oxoethyl)-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-28-[(1R)-1-hydroxyethyl]-13-(1-hydroxye thyl)-45-isobutyl-16-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacont -36-yl}carbonyl)-L-histidyl-L-glutaminyl-L-a [German] [ACD/IUPAC Name]
N-({(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-Amino-22,42-bis(2-amino-2-oxoéthyl)-39-benzyl-4,7-bis(2-carboxyéthyl)-10,19-bis(carboxyméthyl)-28-[(1R)-1-hydroxyéthyl]-13-(1-hydroxyé thyl)-45-isobutyl-16-[2-(méthylsulfanyl)éthyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tétradécaoxo-33,34,49,50-tétrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tétradécaazabicyclo[23.22.4]hénpentacont -36-yl}carbonyl)-L-histidyl-L-glutaminyl-L-a [French] [ACD/IUPAC Name]
121695-87-2 [RN]
Sarafotoxin S6c

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

Density: 1.3±0.1 g/cm3
Boiling Point: 2679.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 521.3±3.0 kJ/mol
Flash Point: 1574.2±34.3 °C
Index of Refraction: 1.561
Molar Refractivity: 611.8±0.3 cm3
#H bond acceptors: 64
#H bond donors: 38
#Freely Rotating Bonds: 48
#Rule of 5 Violations: 3
ACD/LogP: -7.16
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: 1173 Å2
Polarizability: 242.6±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 1889.5±3.0 cm3

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