ChemSpider 2D Image | 2-{3-[(3R,7R,11E,16S,21aS)-7-Benzyl-16-formamido-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclonona decin-3-yl]propyl}guanidine | C36H45N9O8

2-{3-[(3R,7R,11E,16S,21aS)-7-Benzyl-16-formamido-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclonona decin-3-yl]propyl}guanidine

  • Molecular FormulaC36H45N9O8
  • Average mass731.798 Da
  • Monoisotopic mass731.339111 Da
  • ChemSpider ID4977321

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

1-{3-[(3R,7R,11E,16S,21aS)-7-benzyl-16-(formylamino)-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclononadecin-3-yl]propyl}guanidine
2-{3-[(3R,7R,11E,16S,21aS)-7-Benzyl-16-formamido-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclonona decin-3-yl]propyl}guanidin [German] [ACD/IUPAC Name]
2-{3-[(3R,7R,11E,16S,21aS)-7-Benzyl-16-formamido-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclonona decin-3-yl]propyl}guanidine [ACD/IUPAC Name]
2-{3-[(3R,7R,11E,16S,21aS)-7-Benzyl-16-formamido-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadécahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclonona décin-3-yl]propyl}guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-[3-[(3R,7R,11E,16S,21aS)-16-(formylamino)-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-7-(phenylmethyl)-1H-pyrrolo[2,1 -j][1,4,8,11,15]pentaazacyclononadecin-3-yl]propyl]- [ACD/Index Name]
guanidine, N-[3-[(3R,7R,11E,16S,21aS)-16-(formylamino)-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-7-(phenylmethyl)-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclononadecin-3-yl]propyl]-
CHEMBL436149
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL436149/
N-[(3R,7R,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]formamide
N-[14-Benzyl-18-(3-guanidino-propyl)-11-(4-hydroxy-benzyl)-4,8,13,16,17,20-hexaoxo-1,2,3,5,6,7,8,11,12,13,14,15,16,17,18,19,20,20a-octadecahydro-4H-3a,7,12,15,19-pentaaza-cyclopentacyclononadecen-5-yl]-formamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS092688 [DBID]
AIDS-092688 [DBID]

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: 1.678
Molar Refractivity: 191.2±0.5 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -4.36
ACD/LogD (pH 5.5): -5.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 268 Å2
Polarizability: 75.8±0.5 10-24cm3
Surface Tension: 64.6±7.0 dyne/cm
Molar Volume: 507.1±7.0 cm3

Click to predict properties on the Chemicalize site


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