ChemSpider 2D Image | (5R,9S,12S,15S,18S,21S)-21-Benzyl-12,18-bis(carboxymethyl)-15-cyclohexyl-1-(9H-fluoren-9-yl)-9-isobutyl-4-methyl-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,11,14,17,20-hexaazadocosan-22-oic acid (non- preferred name) | C56H66N6O13

(5R,9S,12S,15S,18S,21S)-21-Benzyl-12,18-bis(carboxymethyl)-15-cyclohexyl-1-(9H-fluoren-9-yl)-9-isobutyl-4-methyl-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,11,14,17,20-hexaazadocosan-22-oic acid (non- preferred name)

  • Molecular FormulaC56H66N6O13
  • Average mass1031.156 Da
  • Monoisotopic mass1030.468750 Da
  • ChemSpider ID25058838

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(5R,9S,12S,15S,18S,21S)-21-Benzyl-12,18-bis(carboxymethyl)-15-cyclohexyl-1-(9H-fluoren-9-yl)-9-isobutyl-4-methyl-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,11,14,17,20-hexaazadocosan-22-oic acid (non- preferred name) [ACD/IUPAC Name]
(5R,9S,12S,15S,18S,21S)-21-Benzyl-12,18-bis(carboxymethyl)-15-cyclohexyl-1-(9H-fluoren-9-yl)-9-isobutyl-4-methyl-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,11,14,17,20-hexaazadocosan-22-säure (non-pre ferred name) [German] [ACD/IUPAC Name]
Acide (5R,9S,12S,15S,18S,21S)-21-benzyl-12,18-bis(carboxyméthyl)-15-cyclohexyl-1-(9H-fluorén-9-yl)-9-isobutyl-4-méthyl-3,6,10,13,16,19-hexaoxo-5-phényl-2-oxa-4,8,11,14,17,20-hexaazadocosan-22-oïque (n on-preferred name) [French] [ACD/IUPAC Name]
L-α-Asparagine, N-[(3R)-3-[[(9H-fluoren-9-ylmethoxy)carbonyl]methylamino]-2-oxo-3-phenylpropyl]-L-leucyl-N-[(1S)-2-[[(1S)-1-(carboxymethyl)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino ]-1-cyclohexyl-2-oxoethyl]- [ACD/Index Name]
(5r,9s,12s,15s,18s,21s)-21-Benzyl-12,18-Bis(Carboxymethyl)-15-Cyclohexyl-1-(9h-Fluoren-9-Yl)-4-Methyl-9-(2-Methylpropyl)-3,6,10,13,16,19-Hexaoxo-5-Phenyl-2-Oxa-4,8,11,14,17,20-Hexaazadocosan-22-Oic Acid
MRT

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1244.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 194.3±3.0 kJ/mol
Flash Point: 706.5±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 272.3±0.3 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 4
ACD/LogP: 10.47
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 5.15
ACD/KOC (pH 5.5): 4.91
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 287 Å2
Polarizability: 108.0±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 794.4±3.0 cm3

Click to predict properties on the Chemicalize site


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