ChemSpider 2D Image | Edotreotide | C65H92N14O18S2

Edotreotide

  • Molecular FormulaC65H92N14O18S2
  • Average mass1421.639 Da
  • Monoisotopic mass1420.615601 Da
  • ChemSpider ID139675

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(DOTA0-Phe1-Tyr3)octreotide
1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-[2-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-4-[[[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]amino]carbonyl]-1 6-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-19-yl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-2-oxoethyl]- [ACD/Index Name]
1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid, 10-[2-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-4-[[[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]amino]carbonyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-19-yl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-2-oxoethyl]-
2,2',2''-[10-(2-{[(2R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-4-{[(2R,3R)-1,3-dihydroxy-2-butanyl]carbamoyl}-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-p entaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]amino}-1-oxo-3-phenyl-2-propanyl]amino}-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1,4,7-triyl]triessigsäure [German] [ACD/IUPAC Name]
2,2',2''-[10-(2-{[(2R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-4-{[(2R,3R)-1,3-dihydroxy-2-butanyl]carbamoyl}-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-p entaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]amino}-1-oxo-3-phenyl-2-propanyl]amino}-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid [ACD/IUPAC Name]
2,2',2''-[10-(2-{[(2R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid
204318-14-9 [RN]
Acide 2,2',2''-[10-(2-{[(2R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxy-2-butanyl]carbamoyl}-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyéthyl]-13-(1H-indol-3-ylméthyl)-6,9,12,1 5,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]amino}-1-oxo-3-phényl-2-propanyl]amino}-2-oxoéthyl)-1,4,7,10-tétraazacyclododécane-1,4,7-triyl]triacétique [French] [ACD/IUPAC Name]
DOTATOC
edotreotida [Spanish] [INN]
More...

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

8032 [DBID]
SMT 487 [DBID]
CHEMBL408350 [DBID]
SMT-487 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1723.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 287.6±3.0 kJ/mol
Flash Point: 996.2±34.3 °C
Index of Refraction: 1.685
Molar Refractivity: 368.2±0.4 cm3
#H bond acceptors: 32
#H bond donors: 18
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: 0.12
ACD/LogD (pH 5.5): -3.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 531 Å2
Polarizability: 145.9±0.5 10-24cm3
Surface Tension: 89.7±5.0 dyne/cm
Molar Volume: 968.8±5.0 cm3

Click to predict properties on the Chemicalize site


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