ChemSpider 2D Image | {(9E)-18-(4-Aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-27-[(3-hydroxyhexadecanoyl)amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa- 4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl}(hydroxy)acetic acid | C53H91ClN12O19

{(9E)-18-(4-Aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-27-[(3-hydroxyhexadecanoyl)amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa- 4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl}(hydroxy)acetic acid

  • Molecular FormulaC53H91ClN12O19
  • Average mass1235.812 Da
  • Monoisotopic mass1234.621216 Da
  • ChemSpider ID78444478

  • Double-bond stereo - Double-bond stereo

More details:

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

{(9E)-18-(4-Aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chlor-1-hydroxyethyl)-9-ethyliden-12-(1-hydroxyethyl)-27-[(3-hydroxyhexadecanoyl)amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4, 7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl}(hydroxy)essigsäure [German] [ACD/IUPAC Name]
{(9E)-18-(4-Aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-27-[(3-hydroxyhexadecanoyl)amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa- 4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl}(hydroxy)acetic acid [ACD/IUPAC Name]
1-Oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosane-6,21-diacetic acid, 18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-α6-hydroxy-12-(1-hydroxyethyl)-27-[(3-hy droxy-1-oxohexadecyl)amino]-2,5,8,11,14,17,20,23,26-nonaoxo-, (9E)- [ACD/Index Name]
Acide {(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoéthyl)-21-(carboxyméthyl)-3-(2-chloro-1-hydroxyéthyl)-9-éthylidène-12-(1-hydroxyéthyl)-27-[(3-hydroxyhexadecanoyl)amino]-2,5,8,11,14,17,20,23,26-nonaoxo- 1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl}(hydroxy)acétique [French] [ACD/IUPAC Name]
Pseudomycin-C'

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1634.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 287.7±6.0 kJ/mol
Flash Point: 942.3±34.3 °C
Index of Refraction: 1.591
Molar Refractivity: 305.8±0.4 cm3
#H bond acceptors: 31
#H bond donors: 21
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 3
ACD/LogP: -4.77
ACD/LogD (pH 5.5): -8.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 522 Å2
Polarizability: 121.2±0.5 10-24cm3
Surface Tension: 73.6±5.0 dyne/cm
Molar Volume: 904.9±5.0 cm3

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