ChemSpider 2D Image | (3S,6S,9S,16R,21aS)-3-Ethyl-16-isobutyl-6-isopropyl-8,9-dimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone | C27H45N5O7

(3S,6S,9S,16R,21aS)-3-Ethyl-16-isobutyl-6-isopropyl-8,9-dimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone

  • Molecular FormulaC27H45N5O7
  • Average mass551.675 Da
  • Monoisotopic mass551.331909 Da
  • ChemSpider ID24716463

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6S,9S,16R,21aS)-3-Ethyl-16-isobutyl-6-isopropyl-8,9-dimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-1,4,7,10,14,17(11H,16H)-hexon [German] [ACD/IUPAC Name]
(3S,6S,9S,16R,21aS)-3-Ethyl-16-isobutyl-6-isopropyl-8,9-dimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone [ACD/IUPAC Name]
(3S,6S,9S,16R,21aS)-3-Éthyl-16-isobutyl-6-isopropyl-8,9-diméthyldodécahydropyrrolo[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, 3-ethyldodecahydro-8,9-dimethyl-6-(1-methylethyl)-16-(2-methylpropyl)-, (3S,6S,9S,16R,21aS)- [ACD/Index Name]
Desmethyldestruxin B2
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516354/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 896.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.3±3.0 kJ/mol
Flash Point: 495.8±34.3 °C
Index of Refraction: 1.539
Molar Refractivity: 144.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -2.04
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.29
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.29
Polar Surface Area: 154 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 459.4±5.0 cm3

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