ChemSpider 2D Image | (2Z,4S,5S,6R,12aS)-2-[Amino(hydroxy)methylene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-{[(2-hydroxyethyl)sulfanyl]methyl}-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione | C24H28N2O9S

(2Z,4S,5S,6R,12aS)-2-[Amino(hydroxy)methylene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-{[(2-hydroxyethyl)sulfanyl]methyl}-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione

  • Molecular FormulaC24H28N2O9S
  • Average mass520.552 Da
  • Monoisotopic mass520.151550 Da
  • ChemSpider ID9931128

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(2Z,4S,5S,6R,12aS)-2-[Amino(hydroxy)methylen]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-{[(2-hydroxyethyl)sulfanyl]methyl}-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracentrion [German] [ACD/IUPAC Name]
(2Z,4S,5S,6R,12aS)-2-[Amino(hydroxy)methylene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-{[(2-hydroxyethyl)sulfanyl]methyl}-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione [ACD/IUPAC Name]
(2Z,4S,5S,6R,12aS)-2-[Amino(hydroxy)méthylène]-4-(diméthylamino)-5,10,11,12a-tétrahydroxy-6-{[(2-hydroxyéthyl)sulfanyl]méthyl}-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-5,10,11,12a-tetrahydroxy-6-[[(2-hydroxyethyl)thio]methyl]-, (2Z,4S,5S,6R,12aS)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 791.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.7±3.0 kJ/mol
Flash Point: 432.5±32.9 °C
Index of Refraction: 1.748
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 0.64
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.70
ACD/LogD (pH 7.4): -2.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 227 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 104.7±5.0 dyne/cm
Molar Volume: 314.3±5.0 cm3

Click to predict properties on the Chemicalize site


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