ChemSpider 2D Image | compound 6b [PMID: 24999562] | C40H72N12O8

compound 6b [PMID: 24999562]

  • Molecular FormulaC40H72N12O8
  • Average mass849.075 Da
  • Monoisotopic mass848.559631 Da
  • ChemSpider ID34980834

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-2-{(Z)-[(2S)-2-{(Z)-[{(2S)-1-[(Z)-3-Amino-N-{(2S)-2-[(Z)-{(2S)-2-[(Z)-(3-cyclohexyl-1-hydroxypropyliden)amino]-1-hydroxy-4-methylpentyliden}amino]-1-hydroxy-5-methylhexyliden}alanyl]-2-pyrrolidin yl}(hydroxy)methylen]amino}-5-carbamimidamido-1-hydroxypentyliden]amino}butandiimidsäure [German] [ACD/IUPAC Name]
(2S)-2-{(Z)-[(2S)-2-{(Z)-[{(2S)-1-[(Z)-3-Amino-N-{(2S)-2-[(Z)-{(2S)-2-[(Z)-(3-cyclohexyl-1-hydroxypropylidene)amino]-1-hydroxy-4-methylpentylidene}amino]-1-hydroxy-5-methylhexylidene}alanyl]-2-pyrroli dinyl}(hydroxy)methylene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}butanediimidic acid [ACD/IUPAC Name]
Acide (2S)-2-{(Z)-[(2S)-2-{(Z)-[{(2S)-1-[(Z)-3-amino-N-{(2S)-2-[(Z)-{(2S)-2-[(Z)-(3-cyclohexyl-1-hydroxypropylidène)amino]-1-hydroxy-4-méthylpentylidène}amino]-1-hydroxy-5-méthylhexylidène}alanyl]-2-p yrrolidinyl}(hydroxy)méthylène]amino}-5-carbamimidamido-1-hydroxypentylidène]amino}butanediimidique [French] [ACD/IUPAC Name]
Butanediimidic acid, 2-[[(1Z,2S)-2-[[(1Z)-[(2S)-1-[(2S)-3-amino-2-[[(1Z,2S)-2-[[(1Z,2S)-2-[[(1Z)-3-cyclohexyl-1-hydroxypropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-5-methylhexylid ene]amino]-1-oxopropyl]-2-pyrrolidinyl]hydroxymethylene]amino]-5-[(aminoiminomethyl)amino]-1-hydroxypentylidene]amino]-, (2S)- [ACD/Index Name]
compound 6b [PMID: 24999562]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1007.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 166.6±6.0 kJ/mol
Flash Point: 563.3±37.1 °C
Index of Refraction: 1.634
Molar Refractivity: 219.7±0.5 cm3
#H bond acceptors: 20
#H bond donors: 15
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 4
ACD/LogP: 5.35
ACD/LogD (pH 5.5): -2.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.32
Polar Surface Area: 359 Å2
Polarizability: 87.1±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 614.8±7.0 cm3

Click to predict properties on the Chemicalize site


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