ChemSpider 2D Image | aplysinamisine II | C16H23Br2N5O4

aplysinamisine II

  • Molecular FormulaC16H23Br2N5O4
  • Average mass509.193 Da
  • Monoisotopic mass507.011658 Da
  • ChemSpider ID5144370

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5S,10R)-7,9-Dibrom-N-{5-[(diaminomethylen)amino]pentyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-carboxamid [German] [ACD/IUPAC Name]
(5S,10R)-7,9-Dibromo-N-{5-[(diaminomethylene)amino]pentyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide [ACD/IUPAC Name]
(5S,10R)-7,9-Dibromo-N-{5-[(diaminométhylène)amino]pentyl}-10-hydroxy-8-méthoxy-1-oxa-2-azaspiro[4.5]déca-2,6,8-triène-3-carboxamide [French] [ACD/IUPAC Name]
1-Oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide, 7,9-dibromo-N-[5-[(diaminomethylene)amino]pentyl]-10-hydroxy-8-methoxy-, (5S,10R)- [ACD/Index Name]
aplysinamisine II
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL458691/

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

NCI60_023007 [DBID]
NSC666271 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.672
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.69
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.72
Polar Surface Area: 145 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 62.1±7.0 dyne/cm
Molar Volume: 277.9±7.0 cm3

Click to predict properties on the Chemicalize site


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