ChemSpider 2D Image | Isopropyl (5aR,6aS,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-tetracenecarboxylate | C27H33N3O9

Isopropyl (5aR,6aS,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-tetracenecarboxylate

  • Molecular FormulaC27H33N3O9
  • Average mass543.566 Da
  • Monoisotopic mass543.221680 Da
  • ChemSpider ID9730487

  • 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

(5aR,6aS,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-tétracènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
2-Naphthacenecarboxylic acid, 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-, 1-methylethyl ester, (5aR,6aS,7S,9Z,10aS)- [ACD/Index Name]
Isopropyl (5aR,6aS,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-tetracenecarboxylate [ACD/IUPAC Name]
Isopropyl-(5aR,6aS,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-tetracencarboxylat [German] [ACD/IUPAC 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: 737.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.9±3.0 kJ/mol
Flash Point: 399.7±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 136.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 2.32
ACD/KOC (pH 5.5): 27.64
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 82.2±5.0 dyne/cm
Molar Volume: 361.8±5.0 cm3

Click to predict properties on the Chemicalize site


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