Found 1 result

Search term: OIRQKWLKQYCEFH-ICTKRFHZSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (3R,6S,9S,12S,15R,18S,21S,24R)-24-Acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptaazacyclo pentacosane-3-carboxylic acid | C55H66N10O11S2

(3R,6S,9S,12S,15R,18S,21S,24R)-24-Acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptaazacyclo pentacosane-3-carboxylic acid

  • Molecular FormulaC55H66N10O11S2
  • Average mass1107.303 Da
  • Monoisotopic mass1106.435425 Da
  • ChemSpider ID24710098

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3R,6S,9S,12S,15R,18S,21S,24R)-24-Acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptaazacyclo pentacosan-3-carbonsäure [German] [ACD/IUPAC Name]
(3R,6S,9S,12S,15R,18S,21S,24R)-24-Acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptaazacyclo pentacosane-3-carboxylic acid [ACD/IUPAC Name]
1,2-Dithia-4,7,10,13,16,19,22-heptaazacyclopentacosane-3-carboxylic acid, 24-(acetylamino)-12-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-6,18,21-tris(p henylmethyl)-, (3R,6S,9S,12S,15R,18S,21S,24R)- [ACD/Index Name]
Acide (3R,6S,9S,12S,15R,18S,21S,24R)-24-acétamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyéthyl]-15-(1H-indol-3-ylméthyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptaaz acyclopentacosane-3-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1512.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 244.6±3.0 kJ/mol
Flash Point: 868.6±34.3 °C
Index of Refraction: 1.679
Molar Refractivity: 297.4±0.4 cm3
#H bond acceptors: 21
#H bond donors: 13
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 1.83
ACD/LogD (pH 5.5): -0.90
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: 383 Å2
Polarizability: 117.9±0.5 10-24cm3
Surface Tension: 78.8±5.0 dyne/cm
Molar Volume: 787.6±5.0 cm3

Click to predict properties on the Chemicalize site


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