ChemSpider 2D Image | (1S,13S,15S)-7-Chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.0~1,13~.0~3,11~.0~4,9~.0~15,19~]docosa-3(11),4,6,8-tetraen-22-one | C21H24ClN3O

(1S,13S,15S)-7-Chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-22-one

  • Molecular FormulaC21H24ClN3O
  • Average mass369.888 Da
  • Monoisotopic mass369.160797 Da
  • ChemSpider ID23332159
  • defined stereocentres - 3 of 3 defined stereocentres


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(1S,13S,15S)-7-Chlor-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-22-on [German] [ACD/IUPAC Name]
(1S,13S,15S)-7-Chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-22-one [ACD/IUPAC Name]
(1S,13S,15S)-7-Chloro-12,12-diméthyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tétraén-22-one [French] [ACD/IUPAC Name]
5H,6H-5a,13a-(Iminomethano)-1H-indolizino[7,6-b]carbazol-14-one, 9-chloro-2,3,11,12,12a,13-hexahydro-12,12-dimethyl-, (5aS,12aS,13aS)- [ACD/Index Name]
(5as,12as,13as)-9-Chloro-12,12-Dimethyl-2,3,11,12,12a,13-Hexahydro-1h,5h,6h-5a,13a-(Epiminomethano)indolizino[7,6-B]carbazol-14-One
(5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14(5H)-one
ent-Malbrancheamide B
malbrancheamide B
MB5

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 610.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.1±31.5 °C
Index of Refraction: 1.706
Molar Refractivity: 102.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 10.70
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 74.90
ACD/KOC (pH 7.4): 531.18
Polar Surface Area: 48 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 66.7±5.0 dyne/cm
Molar Volume: 264.1±5.0 cm3

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