ChemSpider 2D Image | (5S,10R)-N-{3-[4-(2-Acetamido-1-hydroxyethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide | C23H25Br4N3O7

(5S,10R)-N-{3-[4-(2-Acetamido-1-hydroxyethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

  • Molecular FormulaC23H25Br4N3O7
  • Average mass775.076 Da
  • Monoisotopic mass770.842590 Da
  • ChemSpider ID5144371

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(5S,10R)-N-{3-[4-(2-Acetamido-1-hydroxyethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide [ACD/IUPAC Name]
(5S,10R)-N-{3-[4-(2-Acétamido-1-hydroxyéthyl)-2,6-dibromophénoxy]propyl}-7,9-dibromo-10-hydroxy-8-méthoxy-1-oxa-2-azaspiro[4.5]déca-2,6,8-triène-3-carboxamide [French] [ACD/IUPAC Name]
(5S,10R)-N-{3-[4-(2-Acetamido-1-hydroxyethyl)-2,6-dibromphenoxy]propyl}-7,9-dibrom-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-carboxamid [German] [ACD/IUPAC Name]
1-Oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide, N-[3-[4-[2-(acetylamino)-1-hydroxyethyl]-2,6-dibromophenoxy]propyl]-7,9-dibromo-10-hydroxy-8-methoxy-, (5S,10R)- [ACD/Index Name]
aplysinamisine III
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL458692/

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

NCI60_023008 [DBID]
NSC666272 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 148.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 216.79
ACD/KOC (pH 5.5): 1635.85
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 216.73
ACD/KOC (pH 7.4): 1635.42
Polar Surface Area: 139 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 393.4±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement