ChemSpider 2D Image | (4S,4aR,10aS)-5,6-Dimethoxy-4-methyl-10-(methylamino)-10a-(3-phenylpropoxy)-4a-propyl-4a,9,10,10a-tetrahydro-3(4H)-phenanthrenone | C30H39NO4

(4S,4aR,10aS)-5,6-Dimethoxy-4-methyl-10-(methylamino)-10a-(3-phenylpropoxy)-4a-propyl-4a,9,10,10a-tetrahydro-3(4H)-phenanthrenone

  • Molecular FormulaC30H39NO4
  • Average mass477.635 Da
  • Monoisotopic mass477.287903 Da
  • ChemSpider ID23211464

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(4S,4aR,10aS)-5,6-Dimethoxy-4-methyl-10-(methylamino)-10a-(3-phenylpropoxy)-4a-propyl-4a,9,10,10a-tetrahydro-3(4H)-phenanthrenon [German] [ACD/IUPAC Name]
(4S,4aR,10aS)-5,6-Dimethoxy-4-methyl-10-(methylamino)-10a-(3-phenylpropoxy)-4a-propyl-4a,9,10,10a-tetrahydro-3(4H)-phenanthrenone [ACD/IUPAC Name]
(4S,4aR,10aS)-5,6-Diméthoxy-4-méthyl-10-(méthylamino)-10a-(3-phénylpropoxy)-4a-propyl-4a,9,10,10a-tétrahydro-3(4H)-phénanthrénone [French] [ACD/IUPAC Name]
(4S,4aR,10aS)-5,6-dimethoxy-4-methyl-10-(methylamino)-10a-(3-phenylpropoxy)-4a-propyl-4a,9,10,10a-tetrahydrophenanthren-3(4H)-one
3(4H)-Phenanthrenone, 4a,9,10,10a-tetrahydro-5,6-dimethoxy-4-methyl-10-(methylamino)-10a-(3-phenylpropoxy)-4a-propyl-, (4S,4aR,10aS)- [ACD/Index Name]
3,4-dimethoxy-14,17-dimethyl-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CHEMBL337272
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL337272/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 606.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 320.9±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 139.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 37.20
ACD/KOC (pH 5.5): 78.89
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 1630.55
ACD/KOC (pH 7.4): 3458.28
Polar Surface Area: 57 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 421.7±5.0 cm3

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