ChemSpider 2D Image | (1R,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-8(23),10,19(22)-triene-2,5,12,16-
tetrone | C28H40Cl2N4O7S2

(1R,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-8(23),10,19(22)-triene-2,5,12,16- tetrone

  • Molecular FormulaC28H40Cl2N4O7S2
  • Average mass679.676 Da
  • Monoisotopic mass678.171570 Da
  • ChemSpider ID23326375
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,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-8(23),10,19(22)-triene-2,5,12,16- tetrone [ACD/IUPAC Name]
(1R,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-8(23),10,19(22)-triène-2,5,12,16- tétrone [French] [ACD/IUPAC Name]
(1R,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-8(23),10,19(22)-trien-2,5,12,16-te tron [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)-triene-2,5,12,16-tetrone, 14-(4,4-dichloropentyl)-18-(1-hydroxy-1-methylethyl)-15,15-dimethyl-7-(1-methylethyl )-, (1R,7S,14S,18S)- [ACD/Index Name]
(1R,7S,14S,18S)-14-(4,4-dichloropentyl)-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-7-(propan-2-yl)-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.18,11]tricosa-8(23),10,19(22)-triene-2,5,12,16-tetrone
(1R,7S,14S,18S)-14-(4,4-dichloropentyl)-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-7-(propan-2-yl)-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.18,11]tricosa-8(23),10,19(22)-triene-2,5,12,16-tetrone
13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.18,11]tricosa-8(23),10,19(22)-triene-2,5,12,16-tetrone, 14-(4,4-dichloropentyl)-18-(1-hydroxy-1-methylethyl)-15,15-dimethyl-7-(1-methylethyl)-, (1R,7S,14S,18S)-
Lyngbyabellin B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 913.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.1±3.0 kJ/mol
Flash Point: 506.3±34.3 °C
Index of Refraction: 1.631
Molar Refractivity: 168.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.08
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 210 Å2
Polarizability: 66.7±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 472.7±7.0 cm3

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