ChemSpider 2D Image | (4S,5S,6R,12aS)-6-[(Decylsulfanyl)methyl]-4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-3,11-dioxo-3,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide | C32H44N2O8S

(4S,5S,6R,12aS)-6-[(Decylsulfanyl)methyl]-4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-3,11-dioxo-3,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide

  • Molecular FormulaC32H44N2O8S
  • Average mass616.765 Da
  • Monoisotopic mass616.281860 Da
  • ChemSpider ID23204770

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(4S,5S,6R,12aS)-6-[(Decylsulfanyl)methyl]-4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-3,11-dioxo-3,4,4a,5,5a,6,11,12a-octahydro-2-tetracencarboxamid [German] [ACD/IUPAC Name]
(4S,5S,6R,12aS)-6-[(Decylsulfanyl)methyl]-4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-3,11-dioxo-3,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide [ACD/IUPAC Name]
(4S,5S,6R,12aS)-6-[(Décylsulfanyl)méthyl]-4-(diméthylamino)-1,5,10,12,12a-pentahydroxy-3,11-dioxo-3,4,4a,5,5a,6,11,12a-octahydro-2-tétracènecarboxamide [French] [ACD/IUPAC Name]
(4S,5S,6R,12aS)-6-[(decylsulfanyl)methyl]-4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-3,11-dioxo-3,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
2-Naphthacenecarboxamide, 6-[(decylthio)methyl]-4-(dimethylamino)-3,4,4a,5,5a,6,11,12a-octahydro-1,5,10,12,12a-pentahydroxy-3,11-dioxo-, (4S,5S,6R,12aS)- [ACD/Index Name]
6-Decylsulfanylmethyl-4-dimethylamino-3,5,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-naphthacene-2-carboxylic acid amide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL338688/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 842.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.3±3.0 kJ/mol
Flash Point: 463.3±34.3 °C
Index of Refraction: 1.654
Molar Refractivity: 163.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 41.95
ACD/KOC (pH 5.5): 158.91
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.08
Polar Surface Area: 207 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 74.5±5.0 dyne/cm
Molar Volume: 445.5±5.0 cm3

Click to predict properties on the Chemicalize site


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