ChemSpider 2D Image | (7S,14S,18S)-14-(4,4-Dichloropentyl)-18-(2-hydroxy-2-propanyl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1~8,11~]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,1 2,16-tetrone | C28H38Cl2N4O7S2

(7S,14S,18S)-14-(4,4-Dichloropentyl)-18-(2-hydroxy-2-propanyl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.18,11]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,1 2,16-tetrone

  • Molecular FormulaC28H38Cl2N4O7S2
  • Average mass677.660 Da
  • Monoisotopic mass676.155884 Da
  • ChemSpider ID78439585

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(7S,14S,18S)-14-(4,4-Dichloropentyl)-18-(2-hydroxy-2-propanyl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.18,11]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,1 2,16-tetrone [ACD/IUPAC Name]
(7S,14S,18S)-14-(4,4-Dichloropentyl)-18-(2-hydroxy-2-propanyl)-7-isopropyl-15,15-diméthyl-13,17-dioxa-9,20-dithia-3,6,22,23-tétraazatricyclo[17.2.1.18,11]tricosa-1(21),8(23),10,19(22)-tétraène-2,5,1 2,16-tétrone [French] [ACD/IUPAC Name]
(7S,14S,18S)-14-(4,4-Dichlorpentyl)-18-(2-hydroxy-2-propanyl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.18,11]tricosa-1(21),8(23),10,19(22)-tetraen-2,5,12, 16-tetron [German] [ACD/IUPAC Name]
13,17-Dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.18,11]tricosa-8(23),10,19(22),21-tetraene-2,5,12,16-tetrone, 14-(4,4-dichloropentyl)-18-(1-hydroxy-1-methylethyl)-15,15-dimethyl-7-(1-methyl ethyl)-, (7S,14S,18S)- [ACD/Index Name]
Lyngbyabellin B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 921.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.4±3.0 kJ/mol
Flash Point: 511.1±34.3 °C
Index of Refraction: 1.531
Molar Refractivity: 165.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.13
ACD/KOC (pH 5.5): 744.15
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.13
ACD/KOC (pH 7.4): 744.12
Polar Surface Area: 213 Å2
Polarizability: 65.5±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 534.4±3.0 cm3

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