ChemSpider 2D Image | 1-[(5aR,6aS,9Z,10aS)-9-[Amino(hydroxy)methylene]-4-(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-decahydro-2-tetracenyl]-3-(4-methoxyphenyl)urea | C29H30N4O9

1-[(5aR,6aS,9Z,10aS)-9-[Amino(hydroxy)methylene]-4-(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-decahydro-2-tetracenyl]-3-(4-methoxyphenyl)urea

  • Molecular FormulaC29H30N4O9
  • Average mass578.570 Da
  • Monoisotopic mass578.201294 Da
  • ChemSpider ID8350723

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(5aR,6aS,9Z,10aS)-9-[Amino(hydroxy)methylen]-4-(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-decahydro-2-tetracenyl]-3-(4-methoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-[(5aR,6aS,9Z,10aS)-9-[Amino(hydroxy)methylene]-4-(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-decahydro-2-tetracenyl]-3-(4-methoxyphenyl)urea [ACD/IUPAC Name]
1-[(5aR,6aS,9Z,10aS)-9-[Amino(hydroxy)méthylène]-4-(diméthylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-décahydro-2-tétracényl]-3-(4-méthoxyphényl)urée [French] [ACD/IUPAC Name]
Urea, N-[(5aR,6aS,9Z,10aS)-9-(aminohydroxymethylene)-4-(dimethylamino)-5,5a,6,6a,7,8,9,10,10a,11-decahydro-1,10a,12-trihydroxy-8,10,11-trioxo-2-naphthacenyl]-N'-(4-methoxyphenyl)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 716.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.9±3.0 kJ/mol
Flash Point: 386.8±32.9 °C
Index of Refraction: 1.739
Molar Refractivity: 146.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.15
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 212 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 96.1±5.0 dyne/cm
Molar Volume: 362.6±5.0 cm3

Click to predict properties on the Chemicalize site


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