ChemSpider 2D Image | Hectochlorin | C27H34Cl2N2O9S2

Hectochlorin

  • Molecular FormulaC27H34Cl2N2O9S2
  • Average mass665.603 Da
  • Monoisotopic mass664.108276 Da
  • ChemSpider ID552449

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(5S,12S,13S,16S)-12-(4,4-Dichloropentyl)-16-(2-hydroxy-2-propanyl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5- yl acetate [ACD/IUPAC Name]
(5S,12S,13S,16S)-12-(4,4-Dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate
(5S,12S,13S,16S)-12-(4,4-Dichlorpentyl)-16-(2-hydroxy-2-propanyl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-y l-acetat [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, 5-(acetyloxy)-12-(4,4-dichloropentyl)-16-(1-hydroxy-1-methylethyl)-4,4,13-trimethyl-, (5S,12S,13S,16S)- [ACD/Index 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, 5-(acetyloxy)-12-(4,4-dichloropentyl)-16-(1-hydroxy-1-methylethyl)-4,4,13-trimethyl-, (5S,12S,13S,16S)-
Acétate de (5S,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxy-2-propanyl)-4,4,13-triméthyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]hénicosa-1(19),6(21),8,17(20) 
-tétraén-5-yle [French] [ACD/IUPAC Name]
Hectochlorin [Wiki]
(5S,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate
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, 5-(acetyloxy)-12-(4,4-dichloropentyl)-16-(1-hydroxy-1-methylethyl)-4,4,13-trimethyl-,
Acetic acid 12-(4,4-dichloro-pentyl)-16-(1-hydroxy-1-methyl-ethyl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diaza-tricyclo[15.2.1.1^(6,9)]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 820.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.9±3.0 kJ/mol
Flash Point: 449.7±34.3 °C
Index of Refraction: 1.579
Molar Refractivity: 157.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 606.33
ACD/KOC (pH 5.5): 3415.59
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 606.33
ACD/KOC (pH 7.4): 3415.58
Polar Surface Area: 208 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 472.4±5.0 cm3

Click to predict properties on the Chemicalize site


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