ChemSpider 2D Image | (4R,5S,8S,19S,22S)-8,22-Di[(2R)-2-butanyl]-11,25-diisopropyl-4-methyl-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1~2,5~.1~12,15~.1~16,19~]dotriaconta-1(28),2(32),12(31),14 ,16(30),26(29)-hexaene-6,9,20,23-tetrone | C35H50N8O6S2

(4R,5S,8S,19S,22S)-8,22-Di[(2R)-2-butanyl]-11,25-diisopropyl-4-methyl-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14 ,16(30),26(29)-hexaene-6,9,20,23-tetrone

  • Molecular FormulaC35H50N8O6S2
  • Average mass742.951 Da
  • Monoisotopic mass742.329468 Da
  • ChemSpider ID10469889

  • defined stereocentres - 5 of 9 defined stereocentres

More details:

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

(4R,5S,8S,19S,22S)-8,22-Di[(2R)-2-butanyl]-11,25-diisopropyl-4-methyl-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14
 ,16(30),26(29)-hexaen-6,9,20,23-tetron [German] [ACD/IUPAC Name]
(4R,5S,8S,19S,22S)-8,22-Di[(2R)-2-butanyl]-11,25-diisopropyl-4-methyl-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14
 ,16(30),26(29)-hexaene-6,9,20,23-tetrone [ACD/IUPAC Name]
(4R,5S,8S,19S,22S)-8,22-Di[(2R)-2-butanyl]-11,25-diisopropyl-4-méthyl-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14
 ,16(30),26(29)-hexaène-6,9,20,23-tétrone [French] [ACD/IUPAC Name]
3,17-Dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-2(32),12(31),14,16(30),26(29),28-hexaene-6,9,20,23-tetrone, 4-methyl-11,25-bis(1-methylethy l)-8,22-bis[(1R)-1-methylpropyl]-, (4R,5S,8S,19S,22S)- [ACD/Index Name]
Patellamide A [Wiki]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1015.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.5±3.0 kJ/mol
Flash Point: 567.7±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 195.7±0.5 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.72
ACD/KOC (pH 5.5): 544.90
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.73
ACD/KOC (pH 7.4): 545.08
Polar Surface Area: 242 Å2
Polarizability: 77.6±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 512.8±7.0 cm3

Click to predict properties on the Chemicalize site


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