ChemSpider 2D Image | (2Z,5R,6S,9S,12S,13S,16R)-2-Ethylidene-9-isopropyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16 -dicarboxylic acid | C40H57N5O10

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

  • Molecular FormulaC40H57N5O10
  • Average mass767.908 Da
  • Monoisotopic mass767.410522 Da
  • ChemSpider ID3571791

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2Z,5R,6S,9S,12S,13S,16R)-2-Ethyliden-9-isopropyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecan-5,16-d icarbonsäure [German] [ACD/IUPAC Name]
(2Z,5R,6S,9S,12S,13S,16R)-2-Ethylidene-9-isopropyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-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-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,6,13-trimethyl-9-(1-methylethyl)-3,7,10,14,19-pentaoxo- , (2Z,5R,6S,9S,12S,13S,16R)- [ACD/Index Name]
Acide (2Z,5R,6S,9S,12S,13S,16R)-2-éthylidène-9-isopropyl-12-[(1E,3E,5S,6S)-6-méthoxy-3,5-diméthyl-7-phényl-1,3-heptadién-1-yl]-1,6,13-triméthyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadécan e-5,16-dicarboxylique [French] [ACD/IUPAC Name]
(2Z,5R,6S,9S,12S,13S,16R)-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-(propan-2-yl)-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid
(2Z,5R,6S,9S,12S,13S,16R)-2-ETHYLIDENE-9-ISOPROPYL-12-[(1E,3E,5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTA-1,3-DIEN-1-YL]-1,6,13-TRIMETHYL-3,7,10,14,19-PENTAOXO-1,4,8,11,15-PENTAAZACYCLONONADECANE-5,16-DICARBOXYLIC ACID
(7R,12S,13S)-2-Ethylidene-9-isopropyl-12-((1E,3E)-(5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl)-6-(S)-methyl-1,13-dimethyl-3,7,14,19-tetraoxo-10-(S)-oxo-1,4,8,11,15pentaaza-cyclononadecane-5,16-dica
1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid, 2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,6,13-trimethyl-9-(1-methylethyl)-3,7,10,14,19-pentaoxo-, (2Z,5R,6S,9S,12S,13S,16R)-
141672-08-4 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL430145/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 1076.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 165.3±3.0 kJ/mol
Flash Point: 604.6±34.3 °C
Index of Refraction: 1.540
Molar Refractivity: 207.5±0.3 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.33
ACD/LogD (pH 5.5): -2.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 221 Å2
Polarizability: 82.3±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 661.2±3.0 cm3

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