ChemSpider 2D Image | (4S,5S,6R,12aR)-6-{[(3-Chloropropyl)sulfanyl]methyl}-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracenecarboxamide | C25H29ClN2O8S

(4S,5S,6R,12aR)-6-{[(3-Chloropropyl)sulfanyl]methyl}-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracenecarboxamide

  • Molecular FormulaC25H29ClN2O8S
  • Average mass553.024 Da
  • Monoisotopic mass552.133301 Da
  • ChemSpider ID23204877

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(4S,5S,6R,12aR)-6-{[(3-Chloropropyl)sulfanyl]methyl}-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracenecarboxamide [ACD/IUPAC Name]
(4S,5S,6R,12aR)-6-{[(3-Chloropropyl)sulfanyl]méthyl}-4-(diméthylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tétracènecarboxamide [French] [ACD/IUPAC Name]
(4S,5S,6R,12aR)-6-{[(3-chloropropyl)sulfanyl]methyl}-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide
(4S,5S,6R,12aR)-6-{[(3-Chlorpropyl)sulfanyl]methyl}-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracencarboxamid [German] [ACD/IUPAC Name]
2-Naphthacenecarboxamide, 6-[[(3-chloropropyl)thio]methyl]-4-(dimethylamino)-3,4,4a,5,5a,6,12,12a-octahydro-1,5,10,11,12a-pentahydroxy-3,12-dioxo-, (4S,5S,6R,12aR)- [ACD/Index Name]
6-(3-Chloro-propylsulfanylmethyl)-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/CHEMBL421456/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 844.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.6±3.0 kJ/mol
Flash Point: 464.6±34.3 °C
Index of Refraction: 1.718
Molar Refractivity: 135.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.06
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.77
ACD/LogD (pH 7.4): -2.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 207 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 92.3±5.0 dyne/cm
Molar Volume: 344.3±5.0 cm3

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