ChemSpider 2D Image | (2E,4E)-1-{(2S,6R,14R,22R,25S)-25-[(2R)-3,3-Dimethyl-2-oxiranyl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0~2,6~.0~6,22~.0~7,12~.0~14,22~.0~16,21~]pentacosa-7,9,11,16,18,20-hexaen-3-yl}-2,4-hexadien-1-one | C31H34N4O2

(2E,4E)-1-{(2S,6R,14R,22R,25S)-25-[(2R)-3,3-Dimethyl-2-oxiranyl]-1,3,13,15-tetraazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl}-2,4-hexadien-1-one

  • Molecular FormulaC31H34N4O2
  • Average mass494.627 Da
  • Monoisotopic mass494.268188 Da
  • ChemSpider ID24687318

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2E,4E)-1-{(2S,6R,14R,22R,25S)-25-[(2R)-3,3-Dimethyl-2-oxiranyl]-1,3,13,15-tetraazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl}-2,4-hexadien-1-on [German] [ACD/IUPAC Name]
(2E,4E)-1-{(2S,6R,14R,22R,25S)-25-[(2R)-3,3-Dimethyl-2-oxiranyl]-1,3,13,15-tetraazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl}-2,4-hexadien-1-one [ACD/IUPAC Name]
(2E,4E)-1-{(2S,6R,14R,22R,25S)-25-[(2R)-3,3-Diméthyl-2-oxiranyl]-1,3,13,15-tétraazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaén-3-yl}-2,4-hexadién-1-one [French] [ACD/IUPAC Name]
2,4-Hexadien-1-one, 1-[(3aR,8aR,13bR,16aS,17S)-17-[(2R)-3,3-dimethyloxiranyl]-2,3,8a,9,14,15-hexahydro-13,16-methano-1H,8H-pyrrolo[2',3':2,3]pyrido[4,3-o]quinindolin-1(16aH)-yl]-, (2E,4E)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL447208/

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.717
Molar Refractivity: 143.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 428.96
ACD/KOC (pH 5.5): 2616.56
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 457.87
ACD/KOC (pH 7.4): 2792.92
Polar Surface Area: 60 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 365.6±5.0 cm3

Click to predict properties on the Chemicalize site


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