ChemSpider 2D Image | {(6R,9S,11aR,18S,21R,23aS)-6,21-Dibenzyl-18-[(2S)-2-butanyl]-7-methyl-5,8,11,17,20,23-hexaoxodocosahydro-1H-pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecin-9-yl}acetic acid | C40H52N6O8

{(6R,9S,11aR,18S,21R,23aS)-6,21-Dibenzyl-18-[(2S)-2-butanyl]-7-methyl-5,8,11,17,20,23-hexaoxodocosahydro-1H-pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecin-9-yl}acetic acid

  • Molecular FormulaC40H52N6O8
  • Average mass744.876 Da
  • Monoisotopic mass744.384644 Da
  • ChemSpider ID8638167

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

{(6R,9S,11aR,18S,21R,23aS)-6,21-Dibenzyl-18-[(2S)-2-butanyl]-7-methyl-5,8,11,17,20,23-hexaoxodocosahydro-1H-pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecin-9-yl}acetic acid [ACD/IUPAC Name]
{(6R,9S,11aR,18S,21R,23aS)-6,21-Dibenzyl-18-[(2S)-2-butanyl]-7-methyl-5,8,11,17,20,23-hexaoxodocosahydro-1H-pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecin-9-yl}essigsäure [German] [ACD/IUPAC Name]
{(6R,9S,11aR,18S,21R,23aS)-6,21-dibenzyl-18-[(2S)-butan-2-yl]-7-methyl-5,8,11,17,20,23-hexaoxodocosahydro-1H-pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecin-9-yl}acetic acid
1H-Pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-9-acetic acid, docosahydro-7-methyl-18-[(1S)-1-methylpropyl]-5,8,11,17,20,23-hexaoxo-6,21-bis(phenylmethyl)-, (6R,9S,11aR,18S,21R,2 3aS)- [ACD/Index Name]
1H-pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-9-acetic acid, docosahydro-7-methyl-18-[(1S)-1-methylpropyl]-5,8,11,17,20,23-hexaoxo-6,21-bis(phenylmethyl)-, (6R,9S,11aR,18S,21R,23aS)-
Acide {(6R,9S,11aR,18S,21R,23aS)-6,21-dibenzyl-18-[(2S)-2-butanyl]-7-méthyl-5,8,11,17,20,23-hexaoxodocosahydro-1H-pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadécin-9-yl}acétique [French] [ACD/IUPAC Name]
(6,15-Dibenzyl-3-sec-butyl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexaaza-tricyclo[19.4.0.0*9,13*]pentacos-18-yl)-acetic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1083.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 166.5±3.0 kJ/mol
Flash Point: 608.9±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 199.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.31
ACD/LogD (pH 7.4): -1.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 186 Å2
Polarizability: 79.2±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 566.7±5.0 cm3

Click to predict properties on the Chemicalize site


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