Found 51 results

Search term: MF = 'C_{27}H_{31}N_{3}O_{9}'
ChemSpider 2D Image | (2Z,4S,4aS,5aR,12aS)-2-[Amino(hydroxy)methylene]-4-(dimethylamino)-10,11,12a-trihydroxy-7-(4-morpholinylacetyl)-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione | C27H31N3O9

(2Z,4S,4aS,5aR,12aS)-2-[Amino(hydroxy)methylene]-4-(dimethylamino)-10,11,12a-trihydroxy-7-(4-morpholinylacetyl)-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione

  • Molecular FormulaC27H31N3O9
  • Average mass541.550 Da
  • Monoisotopic mass541.206055 Da
  • ChemSpider ID8612741

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2Z,4S,4aS,5aR,12aS)-2-[Amino(hydroxy)methylen]-4-(dimethylamino)-10,11,12a-trihydroxy-7-(4-morpholinylacetyl)-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracentrion [German] [ACD/IUPAC Name]
(2Z,4S,4aS,5aR,12aS)-2-[Amino(hydroxy)methylene]-4-(dimethylamino)-10,11,12a-trihydroxy-7-(4-morpholinylacetyl)-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione [ACD/IUPAC Name]
(2Z,4S,4aS,5aR,12aS)-2-[Amino(hydroxy)méthylène]-4-(diméthylamino)-10,11,12a-trihydroxy-7-[2-(4-morpholinyl)acétyl]-4a,5a,6,12a-tétrahydro-1,3,12(2H,4H,5H)-tétracènetrione [French] [ACD/IUPAC Name]
1,3,12(2H,4H,5H)-Naphthacenetrione, 2-(aminohydroxymethylene)-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-10,11,12a-trihydroxy-7-[2-(4-morpholinyl)acetyl]-, (2Z,4S,4aS,5aR,12aS)- [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: 756.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 411.5±32.9 °C
Index of Refraction: 1.713
Molar Refractivity: 134.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 0.52
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.97
ACD/LogD (pH 7.4): -2.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 92.7±5.0 dyne/cm
Molar Volume: 342.8±5.0 cm3

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