ChemSpider 2D Image | (6aR,7aR,12aR)-12-Acetyl-7a-(2-methyl-3-buten-2-yl)-7,7a,12,12a-tetrahydroindolo[3',2':4,5]pyrrolo[2,1-c][1,4]benzodiazepine-6,14(5H,6aH)-dione | C25H25N3O3

(6aR,7aR,12aR)-12-Acetyl-7a-(2-methyl-3-buten-2-yl)-7,7a,12,12a-tetrahydroindolo[3',2':4,5]pyrrolo[2,1-c][1,4]benzodiazepine-6,14(5H,6aH)-dione

  • Molecular FormulaC25H25N3O3
  • Average mass415.484 Da
  • Monoisotopic mass415.189606 Da
  • ChemSpider ID111319323

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6aR,7aR,12aR)-12-Acetyl-7a-(2-methyl-3-buten-2-yl)-7,7a,12,12a-tetrahydroindolo[3',2':4,5]pyrrolo[2,1-c][1,4]benzodiazepin-6,14(5H,6aH)-dion [German] [ACD/IUPAC Name]
(6aR,7aR,12aR)-12-Acetyl-7a-(2-methyl-3-buten-2-yl)-7,7a,12,12a-tetrahydroindolo[3',2':4,5]pyrrolo[2,1-c][1,4]benzodiazepine-6,14(5H,6aH)-dione [ACD/IUPAC Name]
(6aR,7aR,12aR)-12-Acétyl-7a-(2-méthyl-3-butén-2-yl)-7,7a,12,12a-tétrahydroindolo[3',2':4,5]pyrrolo[2,1-c][1,4]benzodiazépine-6,14(5H,6aH)-dione [French] [ACD/IUPAC Name]
Indolo[3',2':4,5]pyrrolo[2,1-c][1,4]benzodiazepine-6,14(5H,6aH)-dione, 12-acetyl-7a-(1,1-dimethyl-2-propen-1-yl)-7,7a,12,12a-tetrahydro-, (6aR,7aR,12aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 684.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 367.8±31.5 °C
Index of Refraction: 1.671
Molar Refractivity: 117.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.03
ACD/KOC (pH 5.5): 1522.11
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.03
ACD/KOC (pH 7.4): 1522.12
Polar Surface Area: 70 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 313.0±5.0 cm3

Click to predict properties on the Chemicalize site


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