ChemSpider 2D Image | (5aS,6aR,6bR,7R,9aR,10dR)-10d-Hydroxy-5,5,7,10,10-pentamethyl-7-vinyl-5,5a,6a,8,9,9a,10,10d-octahydro-4H-6-oxa-4-azacyclopropa[6,7]cyclohepta[1,2,3,4-mno]aceanthrylene-6b(7H)-carbonitrile | C26H30N2O2

(5aS,6aR,6bR,7R,9aR,10dR)-10d-Hydroxy-5,5,7,10,10-pentamethyl-7-vinyl-5,5a,6a,8,9,9a,10,10d-octahydro-4H-6-oxa-4-azacyclopropa[6,7]cyclohepta[1,2,3,4-mno]aceanthrylene-6b(7H)-carbonitrile

  • Molecular FormulaC26H30N2O2
  • Average mass402.529 Da
  • Monoisotopic mass402.230713 Da
  • ChemSpider ID23279352

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(5aS,6aR,6bR,7R,9aR,10dR)-10d-Hydroxy-5,5,7,10,10-pentamethyl-7-vinyl-5,5a,6a,8,9,9a,10,10d-octahydro-4H-6-oxa-4-azacyclopropa[6,7]cyclohepta[1,2,3,4-mno]aceanthrylen-6b(7H)-carbonitril [German] [ACD/IUPAC Name]
(5aS,6aR,6bR,7R,9aR,10dR)-10d-Hydroxy-5,5,7,10,10-pentamethyl-7-vinyl-5,5a,6a,8,9,9a,10,10d-octahydro-4H-6-oxa-4-azacyclopropa[6,7]cyclohepta[1,2,3,4-mno]aceanthrylene-6b(7H)-carbonitrile [ACD/IUPAC Name]
(5aS,6aR,6bR,7R,9aR,10dR)-10d-Hydroxy-5,5,7,10,10-pentaméthyl-7-vinyl-5,5a,6a,8,9,9a,10,10d-octahydro-4H-6-oxa-4-azacyclopropa[6,7]cyclohepta[1,2,3,4-mno]acéanthrylène-6b(7H)-carbonitrile [French] [ACD/IUPAC Name]
(5aS,6aR,6bR,7R,9aR,10dR)-7-ethenyl-10d-hydroxy-5,5,7,10,10-pentamethyl-5,5a,6a,8,9,9a,10,10d-octahydro-4H-6-oxa-4-azacyclopropa[6,7]cyclohepta[1,2,3,4-mno]aceanthrylene-6b(7H)-carbonitrile
4H-6-Oxa-4-azacyclopropa[6,7]cyclohept[1,2,3,4-mno]aceanthrylene-6b(7H)-carbonitrile, 7-ethenyl-5,5a,6a,8,9,9a,10,10d-octahydro-10d-hydroxy-5,5,7,10,10-pentamethyl-, (5aS,6aR,6bR,7R,9aR,10dR)- [ACD/Index Name]
ambiguine I isonitrile
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL373936/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 608.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 321.9±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 116.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11900.62
ACD/KOC (pH 5.5): 28766.13
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11900.59
ACD/KOC (pH 7.4): 28766.06
Polar Surface Area: 72 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 317.1±5.0 cm3

Click to predict properties on the Chemicalize site


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