ChemSpider 2D Image | (2S)-{(3S,6R,9Z,12R,15S,18S,21R,24S,27S)-18,21-Bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-24-(hydroxymethyl)-27-[(3-hydroxyundecanoyl)amino]-2,5,8,11,14, 17,20,23,26-nonaoxo-9-propylidene-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl}(hydroxy)acetic acid | C53H85ClN14O17

(2S)-{(3S,6R,9Z,12R,15S,18S,21R,24S,27S)-18,21-Bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-24-(hydroxymethyl)-27-[(3-hydroxyundecanoyl)amino]-2,5,8,11,14, 17,20,23,26-nonaoxo-9-propylidene-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl}(hydroxy)acetic acid

  • Molecular FormulaC53H85ClN14O17
  • Average mass1225.779 Da
  • Monoisotopic mass1224.590576 Da
  • ChemSpider ID34524417

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(2S)-{(3S,6R,9Z,12R,15S,18S,21R,24S,27S)-18,21-Bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chlor-1-hydroxyethyl]-24-(hydroxymethyl)-27-[(3-hydroxyundecanoyl)amino]-2,5,8,11,14,1 7,20,23,26-nonaoxo-9-propyliden-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl}(hydroxy)essigsäure [German] [ACD/IUPAC Name]
(2S)-{(3S,6R,9Z,12R,15S,18S,21R,24S,27S)-18,21-Bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-24-(hydroxymethyl)-27-[(3-hydroxyundecanoyl)amino]-2,5,8,11,14, 17,20,23,26-nonaoxo-9-propylidene-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-acetic acid, 18,21-bis(2-aminoethyl)-15-[3-[(aminoiminomethyl)amino]propyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-α-hydroxy-24-(hydroxymethyl)-27-[( 3-hydroxy-1-oxoundecyl)amino]-2,5,8,11,14,17,20,23,26-nonaoxo-12-(phenylmethyl)-9-propylidene-, (αS,3S,6R,9Z,12R,15S,18S,21R,24S,27S)- [ACD/Index Name]
Acide (2S)-{(3S,6R,9Z,12R,15S,18S,21R,24S,27S)-18,21-bis(2-aminoéthyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyéthyl]-24-(hydroxyméthyl)-27-[(3-hydroxyundecanoyl)amino]-2,5,8, 11,14,17,20,23,26-nonaoxo-9-propylidène-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl}(hydroxy)acétique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 299.2±0.5 cm3
#H bond acceptors: 31
#H bond donors: 22
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: -5.58
ACD/LogD (pH 5.5): -9.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 520 Å2
Polarizability: 118.6±0.5 10-24cm3
Surface Tension: 63.8±7.0 dyne/cm
Molar Volume: 828.5±7.0 cm3

Click to predict properties on the Chemicalize site


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