ChemSpider 2D Image | (2E)-N-{(3S,6R,9R,12S,15S,18R,21R,24S,27R,30R,31R)-18-(4-Aminobutyl)-27-benzyl-9,21-bis(4-hydroxybenzyl)-6-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-3,15-bis[(1R)-1-hydroxy-2-methylpropyl]-24-isobutyl- 31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl}-3-(2-methylphenyl)acrylamide | C72H99N11O18

(2E)-N-{(3S,6R,9R,12S,15S,18R,21R,24S,27R,30R,31R)-18-(4-Aminobutyl)-27-benzyl-9,21-bis(4-hydroxybenzyl)-6-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-3,15-bis[(1R)-1-hydroxy-2-methylpropyl]-24-isobutyl- 31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl}-3-(2-methylphenyl)acrylamide

  • Molecular FormulaC72H99N11O18
  • Average mass1406.619 Da
  • Monoisotopic mass1405.716919 Da
  • ChemSpider ID40256547

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(2E)-N-{(3S,6R,9R,12S,15S,18R,21R,24S,27R,30R,31R)-18-(4-Aminobutyl)-27-benzyl-9,21-bis(4-hydroxybenzyl)-6-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-3,15-bis[(1R)-1-hydroxy-2-methylpropyl]-24-isobutyl- 31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl}-3-(2-methylphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-{(3S,6R,9R,12S,15S,18R,21R,24S,27R,30R,31R)-18-(4-Aminobutyl)-27-benzyl-9,21-bis(4-hydroxybenzyl)-6-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-3,15-bis[(1R)-1-hydroxy-2-methylpropyl]-24-isobutyl- 31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl}-3-(2-methylphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-{(3S,6R,9R,12S,15S,18R,21R,24S,27R,30R,31R)-18-(4-Aminobutyl)-27-benzyl-9,21-bis(4-hydroxybenzyl)-6-[(1S)-1-hydroxyéthyl]-12-(hydroxyméthyl)-3,15-bis[(1R)-1-hydroxy-2-méthylpropyl]-24-isobutyl- 31-méthyl-2,5,8,11,14,17,20,23,26,29-décaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohéntriacontan-30-yl}-3-(2-méthylphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[(3S,6R,9R,12S,15S,18R,21R,24S,27R,30R,31R)-18-(4-aminobutyl)-6-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-3,15-bis[(1R)-1-hydroxy-2-methylpropyl]-9,21-bis[(4-hydroxyphenyl)methyl]-31-m ethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-27-(phenylmethyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacont-30-yl]-3-(2-methylphenyl)-, (2E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1676.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 277.8±3.0 kJ/mol
Flash Point: 967.9±34.3 °C
Index of Refraction: 1.630
Molar Refractivity: 373.0±0.4 cm3
#H bond acceptors: 29
#H bond donors: 18
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -0.68
ACD/LogD (pH 5.5): -3.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 465 Å2
Polarizability: 147.9±0.5 10-24cm3
Surface Tension: 72.3±5.0 dyne/cm
Molar Volume: 1049.0±5.0 cm3

Click to predict properties on the Chemicalize site


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