ChemSpider 2D Image | (2S,5R,6S,9S,12S,13S,16R)-2-Ethyl-9-isopropyl-12-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid | C40H63N5O10

(2S,5R,6S,9S,12S,13S,16R)-2-Ethyl-9-isopropyl-12-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid

  • Molecular FormulaC40H63N5O10
  • Average mass773.956 Da
  • Monoisotopic mass773.457520 Da
  • ChemSpider ID4591878

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2S,5R,6S,9S,12S,13S,16R)-2-Ethyl-9-isopropyl-12-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecan-5,16-dicarbonsäure [German] [ACD/IUPAC Name]
(2S,5R,6S,9S,12S,13S,16R)-2-Ethyl-9-isopropyl-12-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid [ACD/IUPAC Name]
1,4,8,11,15-Pentaazacyclononadecane-5,16-dicarboxylic acid, 2-ethyl-12-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-9-(1-methylethyl)-3,7,10,14,19-pentaoxo-, (2S,5R,6S,9S,12S,13S,1 6R)- [ACD/Index Name]
Acide (2S,5R,6S,9S,12S,13S,16R)-2-éthyl-9-isopropyl-12-[(5S,6S)-6-méthoxy-3,5-diméthyl-7-phénylheptyl]-1,6,13-triméthyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadécane-5,16-dicarboxylique [French] [ACD/IUPAC Name]
(2S,5R,6S,9S,12S,13S,16R)-2-ETHYL-9-ISOPROPYL-12-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,6,13-TRIMETHYL-3,7,10,14,19-PENTAOXO-1,4,8,11,15-PENTAAZACYCLONONADECANE-5,16-DICARBOXYLIC ACID
MOQ
motuporin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1037.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.9±3.0 kJ/mol
Flash Point: 581.2±34.3 °C
Index of Refraction: 1.490
Molar Refractivity: 204.2±0.3 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -3.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 221 Å2
Polarizability: 81.0±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 706.7±3.0 cm3

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