ChemSpider 2D Image | (2E,14E,17E,20Z)-21-{[(1Z)-4-Amino-2-{[(1E)-2-{[(1E)-4-amino-1-hydroxy-2-{[(1Z)-1-hydroxy-6-methyl-1-hepten-1-yl]amino}-1-buten-1-yl]amino}-1,3-dihydroxy-1-buten-1-yl]amino}-1-hydroxy-1-buten-1-yl]ami no}-6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-diisobutyl-1,4,7,10,13,16,19-heptaazacyclotricosa-2,5,8,11,14,17,20-heptaene-2,5,8,11,14,17,20-heptol | C52H98N16O13

(2E,14E,17E,20Z)-21-{[(1Z)-4-Amino-2-{[(1E)-2-{[(1E)-4-amino-1-hydroxy-2-{[(1Z)-1-hydroxy-6-methyl-1-hepten-1-yl]amino}-1-buten-1-yl]amino}-1,3-dihydroxy-1-buten-1-yl]amino}-1-hydroxy-1-buten-1-yl]ami no}-6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-diisobutyl-1,4,7,10,13,16,19-heptaazacyclotricosa-2,5,8,11,14,17,20-heptaene-2,5,8,11,14,17,20-heptol

  • Molecular FormulaC52H98N16O13
  • Average mass1155.434 Da
  • Monoisotopic mass1154.749878 Da
  • ChemSpider ID95793703

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,14E,17E,20Z)-21-{[(1Z)-4-Amino-2-{[(1E)-2-{[(1E)-4-amino-1-hydroxy-2-{[(1Z)-1-hydroxy-6-methyl-1-hepten-1-yl]amino}-1-buten-1-yl]amino}-1,3-dihydroxy-1-buten-1-yl]amino}-1-hydroxy-1-buten-1-yl]ami no}-6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-diisobutyl-1,4,7,10,13,16,19-heptaazacyclotricosa-2,5,8,11,14,17,20-heptaen-2,5,8,11,14,17,20-heptol [German] [ACD/IUPAC Name]
(2E,14E,17E,20Z)-21-{[(1Z)-4-Amino-2-{[(1E)-2-{[(1E)-4-amino-1-hydroxy-2-{[(1Z)-1-hydroxy-6-methyl-1-hepten-1-yl]amino}-1-buten-1-yl]amino}-1,3-dihydroxy-1-buten-1-yl]amino}-1-hydroxy-1-buten-1-yl]ami no}-6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-diisobutyl-1,4,7,10,13,16,19-heptaazacyclotricosa-2,5,8,11,14,17,20-heptaene-2,5,8,11,14,17,20-heptol [ACD/IUPAC Name]
(2E,14E,17E,20Z)-21-{[(1Z)-4-Amino-2-{[(1E)-2-{[(1E)-4-amino-1-hydroxy-2-{[(1Z)-1-hydroxy-6-méthyl-1-heptén-1-yl]amino}-1-butén-1-yl]amino}-1,3-dihydroxy-1-butén-1-yl]amino}-1-hydroxy-1-butén-1-yl]ami no}-6,9,18-tris(2-aminoéthyl)-3-(1-hydroxyéthyl)-12,15-diisobutyl-1,4,7,10,13,16,19-heptaazacyclotricosa-2,5,8,11,14,17,20-heptaène-2,5,8,11,14,17,20-heptol [French] [ACD/IUPAC Name]
1,4,7,10,13,16,19-Heptaazacyclotricosa-2,5,8,11,14,17,20-heptaene-2,5,8,11,14,17,20-heptol, 21-[[(1Z)-4-amino-2-[[(1E)-2-[[(1E)-4-amino-1-hydroxy-2-[[(1Z)-1-hydroxy-6-methyl-1-hepten-1-yl]amino]-1-but en-1-yl]amino]-1,3-dihydroxy-1-buten-1-yl]amino]-1-hydroxy-1-buten-1-yl]amino]-6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-, (2E,14E,17E,20Z)- [ACD/Index 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: 1267.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 213.4±6.0 kJ/mol
Flash Point: 720.0±34.3 °C
Index of Refraction: 1.669
Molar Refractivity: 313.2±0.4 cm3
#H bond acceptors: 29
#H bond donors: 34
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: -3.49
ACD/LogD (pH 5.5): -13.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 525 Å2
Polarizability: 124.1±0.5 10-24cm3
Surface Tension: 83.8±5.0 dyne/cm
Molar Volume: 839.4±5.0 cm3

Click to predict properties on the Chemicalize site


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