ChemSpider 2D Image | 1-[(7S,9Z,10aS)-9-[Amino(hydroxy)methylene]-4,7-bis(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-decahydro-2-tetracenyl]-3-butyl-1-methylthiourea | C29H39N5O7S

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

  • Molecular FormulaC29H39N5O7S
  • Average mass601.714 Da
  • Monoisotopic mass601.257019 Da
  • ChemSpider ID8297014

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres

More details:

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

1-[(7S,9Z,10aS)-9-[Amino(hydroxy)methylen]-4,7-bis(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-decahydro-2-tetracenyl]-3-butyl-1-methylthioharnstoff [German] [ACD/IUPAC Name]
1-[(7S,9Z,10aS)-9-[Amino(hydroxy)methylene]-4,7-bis(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-decahydro-2-tetracenyl]-3-butyl-1-methylthiourea [ACD/IUPAC Name]
1-[(7S,9Z,10aS)-9-[Amino(hydroxy)méthylène]-4,7-bis(diméthylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-décahydro-2-tétracényl]-3-butyl-1-méthylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-[(7S,9Z,10aS)-9-(aminohydroxymethylene)-4,7-bis(dimethylamino)-5,5a,6,6a,7,8,9,10,10a,11-decahydro-1,10a,12-trihydroxy-8,10,11-trioxo-2-naphthacenyl]-N'-butyl-N-methyl- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 795.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.3±3.0 kJ/mol
Flash Point: 434.6±35.7 °C
Index of Refraction: 1.702
Molar Refractivity: 158.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.55
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.30
ACD/LogD (pH 7.4): -1.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 212 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 86.4±5.0 dyne/cm
Molar Volume: 409.1±5.0 cm3

Click to predict properties on the Chemicalize site


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