ChemSpider 2D Image | lyngbyabellin A | C29H40Cl2N4O7S2

lyngbyabellin A

  • Molecular FormulaC29H40Cl2N4O7S2
  • Average mass691.687 Da
  • Monoisotopic mass690.171570 Da
  • ChemSpider ID10235645

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(7S,14S,18S)-7-[(2S)-2-Butanyl]-14-(4,4-dichloropentyl)-18-(2-hydroxy-2-propanyl)-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 e-2,5,12,16-tetrone [ACD/IUPAC Name]
(7S,14S,18S)-7-[(2S)-2-Butanyl]-14-(4,4-dichloropentyl)-18-(2-hydroxy-2-propanyl)-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)-tétraèn e-2,5,12,16-tétrone [French] [ACD/IUPAC Name]
(7S,14S,18S)-7-[(2S)-2-Butanyl]-14-(4,4-dichlorpentyl)-18-(2-hydroxy-2-propanyl)-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-[(1S)-1-m ethylpropyl]-, (7S,14S,18S)- [ACD/Index Name]
lyngbyabellin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL453207/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 924.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.9±3.0 kJ/mol
Flash Point: 513.1±34.3 °C
Index of Refraction: 1.529
Molar Refractivity: 169.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.90
ACD/KOC (pH 5.5): 1177.17
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.89
ACD/KOC (pH 7.4): 1177.13
Polar Surface Area: 213 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 550.9±3.0 cm3

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