ChemSpider 2D Image | CSID:8757649 | C59H94N14O19

  • Molecular FormulaC59H94N14O19
  • Average mass1303.460 Da
  • Monoisotopic mass1302.682007 Da
  • ChemSpider ID8757649

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(2S)-2-[(6S,9R,15S,21S,24S,26aR,34R,36aS)-9-[(1R)-1-Aminoethyl]-15,21-bis(carboxymethyl)-6-isopropyl-34-methyl-33-({N2-[(3E)-12-methyl-3-tridecenoyl]-L-asparaginyl}amino)-5,8,11,14,17,20,23,26,32,36 -decaoxotetratriacontahydro-1H,5H-pyrido[1,2-a]pyrrolo[1,2-y][1,4,7,10,13,16,19,22,25,28]decaazacyclohentriacontin-24-yl]propansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-[(6S,9R,15S,21S,24S,26aR,34R,36aS)-9-[(1R)-1-aminoéthyl]-15,21-bis(carboxyméthyl)-6-isopropyl-34-méthyl-33-({N2-[(3E)-12-méthyl-3-tridecenoyl]-L-asparaginyl}amino)-5,8,11,14,17,20,23,26 ,32,36-décaoxotétratriacontahydro-1H,5H-pyrido[1,2-a]pyrrolo[1,2-y][1,4,7,10,13,16,19,22,25,28]décaazacyclohéntriacontin-24-yl]propanoïque [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1711.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 293.2±6.0 kJ/mol
Flash Point: 988.8±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 326.7±0.4 cm3
#H bond acceptors: 33
#H bond donors: 17
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -4.18
ACD/LogD (pH 5.5): -8.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 513 Å2
Polarizability: 129.5±0.5 10-24cm3
Surface Tension: 72.1±5.0 dyne/cm
Molar Volume: 958.5±5.0 cm3

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