ChemSpider 2D Image | (1S,13R,15S)-12,12-Dimethyl-8-(3-methyl-2-buten-1-yl)-10,20,22-triazahexacyclo[13.6.2.0~1,13~.0~3,11~.0~4,9~.0~15,20~]tricosa-3(11),4,6,8-tetraen-23-one | C27H35N3O

(1S,13R,15S)-12,12-Dimethyl-8-(3-methyl-2-buten-1-yl)-10,20,22-triazahexacyclo[13.6.2.01,13.03,11.04,9.015,20]tricosa-3(11),4,6,8-tetraen-23-one

  • Molecular FormulaC27H35N3O
  • Average mass417.586 Da
  • Monoisotopic mass417.278015 Da
  • ChemSpider ID44210880

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,13R,15S)-12,12-Dimethyl-8-(3-methyl-2-buten-1-yl)-10,20,22-triazahexacyclo[13.6.2.01,13.03,11.04,9.015,20]tricosa-3(11),4,6,8-tetraen-23-on [German] [ACD/IUPAC Name]
(1S,13R,15S)-12,12-Dimethyl-8-(3-methyl-2-buten-1-yl)-10,20,22-triazahexacyclo[13.6.2.01,13.03,11.04,9.015,20]tricosa-3(11),4,6,8-tetraen-23-one [ACD/IUPAC Name]
(1S,13R,15S)-12,12-Diméthyl-8-(3-méthyl-2-butén-1-yl)-10,20,22-triazahexacyclo[13.6.2.01,13.03,11.04,9.015,20]tricosa-3(11),4,6,8-tétraén-23-one [French] [ACD/IUPAC Name]
5H,13H-13a,7a-(Iminomethano)quinolizino[2,3-b]carbazol-16-one, 6,6a,7,8,9,10,11,14-octahydro-6,6-dimethyl-4-(3-methyl-2-buten-1-yl)-, (6aR,7aS,13aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 636.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 338.9±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 125.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 33.58
ACD/KOC (pH 5.5): 95.88
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 1689.29
ACD/KOC (pH 7.4): 4823.79
Polar Surface Area: 48 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 342.9±5.0 cm3

Click to predict properties on the Chemicalize site


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