ChemSpider 2D Image | 1-{3-[(7R,10R,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]pentaazacyclonon adecin-3-yl]propyl}guanidine | C36H45N9O8

1-{3-[(7R,10R,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]pentaazacyclonon adecin-3-yl]propyl}guanidine

  • Molecular FormulaC36H45N9O8
  • Average mass731.798 Da
  • Monoisotopic mass731.339111 Da
  • ChemSpider ID10472066

  • 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-[(7R,10R,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]pentaazacyclonon adecin-3-yl]propyl}guanidin [German] [ACD/IUPAC Name]
1-{3-[(7R,10R,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]pentaazacyclonon adecin-3-yl]propyl}guanidine [ACD/IUPAC Name]
1-{3-[(7R,10R,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]pentaazacyclonon adécin-3-yl]propyl}guanidine [French] [ACD/IUPAC Name]
Guanidine, N-[3-[(7R,10R,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]
cyclotheonamide A

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: 10
#Rule of 5 Violations: 3
ACD/LogP: -4.68
ACD/LogD (pH 5.5): -5.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 265 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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