ChemSpider 2D Image | (2E)-N-[(3R,6R,9S,10S,13S,16R,19S,22S,25R,33aS)-25-(3-Amino-3-oxopropyl)-13-benzyl-3-(3-carbamimidamidopropyl)-6,16-diisobutyl-19-isopropyl-9,22-dimethyl-1,4,7,11,14,17,20,23,26,29-decaoxotriacontahyd ro-1H,9H-pyrrolo[2,1-i][1,4,7,10,13,16,19,22,25,28]oxanonaazacyclohentriacontin-10-yl]-3-(2-methylphenyl)acrylamide | C61H90N14O13

(2E)-N-[(3R,6R,9S,10S,13S,16R,19S,22S,25R,33aS)-25-(3-Amino-3-oxopropyl)-13-benzyl-3-(3-carbamimidamidopropyl)-6,16-diisobutyl-19-isopropyl-9,22-dimethyl-1,4,7,11,14,17,20,23,26,29-decaoxotriacontahyd ro-1H,9H-pyrrolo[2,1-i][1,4,7,10,13,16,19,22,25,28]oxanonaazacyclohentriacontin-10-yl]-3-(2-methylphenyl)acrylamide

  • Molecular FormulaC61H90N14O13
  • Average mass1227.453 Da
  • Monoisotopic mass1226.681152 Da
  • ChemSpider ID40256546

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2E)-N-[(3R,6R,9S,10S,13S,16R,19S,22S,25R,33aS)-25-(3-Amino-3-oxopropyl)-13-benzyl-3-(3-carbamimidamidopropyl)-6,16-diisobutyl-19-isopropyl-9,22-dimethyl-1,4,7,11,14,17,20,23,26,29-decaoxotriacontahyd ro-1H,9H-pyrrolo[2,1-i][1,4,7,10,13,16,19,22,25,28]oxanonaazacyclohentriacontin-10-yl]-3-(2-methylphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[(3R,6R,9S,10S,13S,16R,19S,22S,25R,33aS)-25-(3-Amino-3-oxopropyl)-13-benzyl-3-(3-carbamimidamidopropyl)-6,16-diisobutyl-19-isopropyl-9,22-dimethyl-1,4,7,11,14,17,20,23,26,29-decaoxotriacontahyd ro-1H,9H-pyrrolo[2,1-i][1,4,7,10,13,16,19,22,25,28]oxanonaazacyclohentriacontin-10-yl]-3-(2-methylphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-[(3R,6R,9S,10S,13S,16R,19S,22S,25R,33aS)-25-(3-Amino-3-oxopropyl)-13-benzyl-3-(3-carbamimidamidopropyl)-6,16-diisobutyl-19-isopropyl-9,22-diméthyl-1,4,7,11,14,17,20,23,26,29-décaoxotriacontahyd ro-1H,9H-pyrrolo[2,1-i][1,4,7,10,13,16,19,22,25,28]oxanonaazacyclohéntriacontin-10-yl]-3-(2-méthylphényl)acrylamide [French] [ACD/IUPAC Name]
1H,9H-Pyrrolo[2,1-i][1,4,7,10,13,16,19,22,25,28]oxanonaazacyclohentriacontine-25-propanamide, 3-[3-[(aminoiminomethyl)amino]propyl]triacontahydro-9,22-dimethyl-19-(1-methylethyl)-10-[[(2E)-3-(2-methyl phenyl)-1-oxo-2-propen-1-yl]amino]-6,16-bis(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29-decaoxo-13-(phenylmethyl)-, (3R,6R,9S,10S,13S,16R,19S,22S,25R,33aS)- [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.630
Molar Refractivity: 323.7±0.5 cm3
#H bond acceptors: 27
#H bond donors: 15
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -2.36
ACD/LogD (pH 5.5): -3.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 414 Å2
Polarizability: 128.3±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 909.3±7.0 cm3

Click to predict properties on the Chemicalize site


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