ChemSpider 2D Image | Nodularin | C41H60N8O10

Nodularin

  • Molecular FormulaC41H60N8O10
  • Average mass824.963 Da
  • Monoisotopic mass824.443237 Da
  • ChemSpider ID10471625
  • 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)-9-(3-Carbamimidamidopropyl)-2-ethyliden-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-pentaazacyclo nonadecan-5,16-dicarbonsäure [German] [ACD/IUPAC Name]
(2Z,5R,6S,9S,12S,13S,16R)-9-(3-Carbamimidamidopropyl)-2-ethylidene-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-pentaazacycl ononadecane-5,16-dicarboxylic acid [ACD/IUPAC Name]
(2Z,5R,6S,9S,12S,13S,16R)-9-{3-[(diaminomethylidene)amino]propyl}-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-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid
1,4,8,11,15-Pentaazacyclononadecane-5,16-dicarboxylic acid, 9-[3-[(aminoiminomethyl)amino]propyl]-2-ethylidene-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-, (2Z,5R,6S,9S,12S,13S,16R)- [ACD/Index Name]
1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid, 9-[3-[(diaminomethylene)amino]propyl]-2-ethylidene-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-, (2Z,5R,6S,9S,12S,13S,16R)-
118399-22-7 [RN]
Acide (2Z,5R,6S,9S,12S,13S,16R)-9-(3-carbamimidamidopropyl)-2-éthylidène-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-pentaa zacyclononadécane-5,16-dicarboxylique [French] [ACD/IUPAC Name]
Nodularin [Wiki]
(2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
(5R,6S,9S,12S,13S,16R)-2-Eth-(Z)-ylidene-9-(3-guanidino-propyl)-12-((1E,3E)-(5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl)-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15pentaaza-cyclononadecane-5,16-dicarboxylic acid
More...

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

0979BIK2QU [DBID]
CCRIS 8681 [DBID]
UNII:0979BIK2QU [DBID]
UNII-0979BIK2QU [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.598
Molar Refractivity: 217.2±0.5 cm3
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -0.56
ACD/LogD (pH 5.5): -3.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 282 Å2
Polarizability: 86.1±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 637.1±7.0 cm3

Click to predict properties on the Chemicalize site





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