Found 1 result

Search term: 78440275 (Found by CSID)
ChemSpider 2D Image | N~2~-Acetyl-N~1~-[(2R,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-5-(3-chloro-4-hydroxybenzyl)-21-hydroxy-15-isobutyl-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1 ]docos-12-yl]-L-glutamamide | C46H63ClN8O12

N2-Acetyl-N1-[(2R,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-5-(3-chloro-4-hydroxybenzyl)-21-hydroxy-15-isobutyl-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1 ]docos-12-yl]-L-glutamamide

  • Molecular FormulaC46H63ClN8O12
  • Average mass955.492 Da
  • Monoisotopic mass954.425415 Da
  • ChemSpider ID78440275

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

L-Glutamamide, N2-acetyl-N1-[(2R,5S,8S,11S,12S,15S,18S,21R)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-8-(1-methylethyl)-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-(phenylmeth yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]- [ACD/Index Name]
N2-Acetyl-N1-[(2R,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-5-(3-chlor-4-hydroxybenzyl)-21-hydroxy-15-isobutyl-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1] ; docos-12-yl]-L-glutamamid [German] [ACD/IUPAC Name]
N2-Acetyl-N1-[(2R,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-5-(3-chloro-4-hydroxybenzyl)-21-hydroxy-15-isobutyl-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1 ; ]docos-12-yl]-L-glutamamide [ACD/IUPAC Name]
N2-Acétyl-N1-[(2R,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-5-(3-chloro-4-hydroxybenzyl)-21-hydroxy-15-isobutyl-8-isopropyl-4,11-diméthyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1 ; ]docos-12-yl]-L-glutamamide [French] [ACD/IUPAC Name]
cyanopeptolin 954

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1323.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 208.6±3.0 kJ/mol
Flash Point: 754.2±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 244.9±0.4 cm3
#H bond acceptors: 20
#H bond donors: 9
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.53
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.66
Polar Surface Area: 296 Å2
Polarizability: 97.1±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 702.0±5.0 cm3

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