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Search term: 78445011 (Found by CSID)
ChemSpider 2D Image | (21aS)-3,6-Di-sec-butyl-16-(3-chloro-2-hydroxypropyl)-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone | C30H50ClN5O8

(21aS)-3,6-Di-sec-butyl-16-(3-chloro-2-hydroxypropyl)-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone

  • Molecular FormulaC30H50ClN5O8
  • Average mass644.200 Da
  • Monoisotopic mass643.334778 Da
  • ChemSpider ID78445011

  • defined stereocentres - 1 of 8 defined stereocentres

More details:

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

(21aS)-3,6-Di-sec-butyl-16-(3-chlor-2-hydroxypropyl)-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-1,4,7,10,14,17(11H,16H)-hexon [German] [ACD/IUPAC Name]
(21aS)-3,6-Di-sec-butyl-16-(3-chloro-2-hydroxypropyl)-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone [ACD/IUPAC Name]
(21aS)-3,6-Di-sec-butyl-16-(3-chloro-2-hydroxypropyl)-5,8,9-triméthyldodécahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadécine-1,4,7,10,14,17(11H,16H)-hexone [French] [ACD/IUPAC Name]
Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone, 16-(3-chloro-2-hydroxypropyl)dodecahydro-5,8,9-trimethyl-3,6-bis(1-methylpropyl)-, (21aS)- [ACD/Index Name]
destruxin-A4 chlorohydrin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 941.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.4±6.0 kJ/mol
Flash Point: 523.1±34.3 °C
Index of Refraction: 1.551
Molar Refractivity: 164.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -2.00
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.95
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.95
Polar Surface Area: 166 Å2
Polarizability: 65.2±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 515.3±5.0 cm3

Click to predict properties on the Chemicalize site


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