ChemSpider 2D Image | N-[(4-Hydroxycyclohexyl){[(4-hydroxycyclohexyl)({N~2~-[(4-hydroxycyclohexyl)({N~2~-[(2E,4E)-2,4-octadienoyl]asparaginylasparaginyl}amino)acetyl]ornithylthreonyl}amino)acetyl]amino}acetyl]threonylpheny
lalanyl-N-[1-carboxy-1-(3-chloro-4-hydroxycyclohexyl)-13,19-bis(4-hydroxycyclohexyl)-16-(1-hydroxyethyl)-7-isobutyl-4-methyl-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-yl]ornithinamide | C106H170ClN21O30

N-[(4-Hydroxycyclohexyl){[(4-hydroxycyclohexyl)({N2-[(4-hydroxycyclohexyl)({N2-[(2E,4E)-2,4-octadienoyl]asparaginylasparaginyl}amino)acetyl]ornithylthreonyl}amino)acetyl]amino}acetyl]threonylpheny lalanyl-N-[1-carboxy-1-(3-chloro-4-hydroxycyclohexyl)-13,19-bis(4-hydroxycyclohexyl)-16-(1-hydroxyethyl)-7-isobutyl-4-methyl-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-yl]ornithinamide

  • Molecular FormulaC106H170ClN21O30
  • Average mass2254.060 Da
  • Monoisotopic mass2252.211182 Da
  • ChemSpider ID29786152
  • Double-bond stereo - Double-bond stereo


More details:






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

N-[(4-Hydroxycyclohexyl){[(4-hydroxycyclohexyl)({N2-[(4-hydroxycyclohexyl)({N2-[(2E,4E)-2,4-octadienoyl]asparaginylasparaginyl}amino)acetyl]ornithylthreonyl}amino)acetyl]amino}acetyl]threonylpheny lalanyl-N-[1-carboxy-1-(3-chlor-4-hydroxycyclohexyl)-13,19-bis(4-hydroxycyclohexyl)-16-(1-hydroxyethyl)-7-isobutyl-4-methyl-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-yl]ornithinamid [German] [ACD/IUPAC Name]
N-[(4-Hydroxycyclohexyl){[(4-hydroxycyclohexyl)({N2-[(4-hydroxycyclohexyl)({N2-[(2E,4E)-2,4-octadienoyl]asparaginylasparaginyl}amino)acetyl]ornithylthreonyl}amino)acetyl]amino}acetyl]threonylpheny lalanyl-N-[1-carboxy-1-(3-chloro-4-hydroxycyclohexyl)-13,19-bis(4-hydroxycyclohexyl)-16-(1-hydroxyethyl)-7-isobutyl-4-methyl-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-yl]ornithinamide [ACD/IUPAC Name]
N-[2-(4-Hydroxycyclohexyl)-2-{[2-(4-hydroxycyclohexyl)-2-({N2-[2-(4-hydroxycyclohexyl)-2-({N2-[(2E,4E)-2,4-octadienoyl]asparaginylasparaginyl}amino)acétyl]ornithylthréonyl}amino)acétyl]amino}acéty 
l]thréonylphénylalanyl-N-[1-carboxy-1-(3-chloro-4-hydroxycyclohexyl)-13,19-bis(4-hydroxycyclohexyl)-16-(1-hydroxyéthyl)-7-isobutyl-4-méthyl-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexaazanonadécan-19-yl ]ornithinamide [French] [ACD/IUPAC Name]
Ornithinamide, N-[(23E,25E)-17,20-bis(2-amino-2-oxoethyl)-11-(3-aminopropyl)-2,5,14-tris(4-hydroxycyclohexyl)-8-(1-hydroxyethyl)-1,4,7,10,13,16,19,22-octaoxo-3,6,9,12,15,18,21-heptaazanonacosa-23,25-d ien-1-yl]threonylphenylalanyl-N-[19-carboxy-19-(3-chloro-4-hydroxycyclohexyl)-1,7-bis(4-hydroxycyclohexyl)-4-(1-hydroxyethyl)-16-methyl-13-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3,6,9,12,15,18-hexaaz anonadec-1-yl]- [ACD/Index Name]
76168-82-6 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 2259.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 410.8±3.0 kJ/mol
Flash Point: 1320.1±34.3 °C
Index of Refraction: 1.622
Molar Refractivity: 575.8±0.4 cm3
#H bond acceptors: 51
#H bond donors: 35
#Freely Rotating Bonds: 61
#Rule of 5 Violations: 3
ACD/LogP: -2.63
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 852 Å2
Polarizability: 228.3±0.5 10-24cm3
Surface Tension: 77.8±5.0 dyne/cm
Molar Volume: 1634.5±5.0 cm3

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