ChemSpider 2D Image | Deacetylhectochlorin | C25H32Cl2N2O8S2

Deacetylhectochlorin

  • Molecular FormulaC25H32Cl2N2O8S2
  • Average mass623.566 Da
  • Monoisotopic mass622.097717 Da
  • ChemSpider ID9367975

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5S,12S,13S,16S)-12-(4,4-Dichloropentyl)-5-hydroxy-16-(2-hydroxy-2-propanyl)-4,4,13-trimethyl-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraene-2,10,1 4-trione [ACD/IUPAC Name]
(5S,12S,13S,16S)-12-(4,4-Dichloropentyl)-5-hydroxy-16-(2-hydroxy-2-propanyl)-4,4,13-triméthyl-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]hénicosa-1(19),6(21),8,17(20)-tétraène-2,10,1 4-trione [French] [ACD/IUPAC Name]
(5S,12S,13S,16S)-12-(4,4-Dichlorpentyl)-5-hydroxy-16-(2-hydroxy-2-propanyl)-4,4,13-trimethyl-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-2,10,14- trion [German] [ACD/IUPAC Name]
3,11,15-Trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]heneicosa-6(21),8,17(20),19-tetraene-2,10,14-trione, 12-(4,4-dichloropentyl)-5-hydroxy-16-(1-hydroxy-1-methylethyl)-4,4,13-trimethyl-, (5S, 12S,13S,16S)- [ACD/Index Name]
Deacetylhectochlorin
(5S,12S,13S,16S)-12-(4,4-dichloropentyl)-5-hydroxy-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraene-2,10,14-trione
3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]heneicosa-6(21),8,17(20),19-tetraene-2,10,14-trione, 12-(4,4-dichloropentyl)-5-hydroxy-16-(1-hydroxy-1-methylethyl)-4,4,13-trimethyl-, (5S,12S,13S,16S)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486608/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 826.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 125.9±3.0 kJ/mol
Flash Point: 453.4±34.3 °C
Index of Refraction: 1.547
Molar Refractivity: 147.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.69
ACD/KOC (pH 5.5): 890.46
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.68
ACD/KOC (pH 7.4): 890.32
Polar Surface Area: 202 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 466.3±3.0 cm3

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