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Search term: 10473438 (Found by CSID)
ChemSpider 2D Image | cystodytin I | C40H51N3O4

cystodytin I

  • Molecular FormulaC40H51N3O4
  • Average mass637.851 Da
  • Monoisotopic mass637.387939 Da
  • ChemSpider ID10473438

  • Double-bond stereo - Double-bond stereo

More details:

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

(9E)-9-Octadécénoate de 2-{[(2E)-2-méthyl-2-butenoyl]amino}-1-(4-oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)éthyle [French] [ACD/IUPAC Name]
2-{[(2E)-2-Methyl-2-butenoyl]amino}-1-(4-oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)ethyl (9E)-9-octadecenoate [ACD/IUPAC Name]
2-{[(2E)-2-Methyl-2-butenoyl]amino}-1-(4-oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)ethyl-(9E)-9-octadecenoat [German] [ACD/IUPAC Name]
9-Octadecenoic acid, 2-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]amino]-1-(4-oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)ethyl ester, (9E)- [ACD/Index Name]
cystodytin I
2-{[(2E)-2-methylbut-2-enoyl]amino}-1-(4-oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)ethyl (9E)-octadec-9-enoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL450112/
  • Miscellaneous

    • Chemical Class:

      An alkaloid ester obtained by formal condensation of the hydroxy group of cystodytin E with the carboxy group of elaidic acid. It is isolated from the Okinawan marine tunicate <ital>Cystodytes dellech iajei</ital> and exhibits cytotoxicity against human epidermoid carcinoma KB cells. ChEBI CHEBI:65715
      An alkaloid ester obtained by formal condensation of the hydroxy group of cystodytin E with the carboxy group of elaidic acid. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. ChEBI CHEBI:65715

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

Density: 1.1±0.1 g/cm3
Boiling Point: 819.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 449.1±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 191.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 2
ACD/LogP: 10.76
ACD/LogD (pH 5.5): 9.98
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6418176.50
ACD/LogD (pH 7.4): 9.98
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6418198.00
Polar Surface Area: 98 Å2
Polarizability: 75.8±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 572.7±3.0 cm3

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