ChemSpider 2D Image | (3S,6S,9S,16R,21S,21aS)-3-[(2S)-2-Butanyl]-16-[(2S)-3-chloro-2-hydroxypropyl]-6-isopropyl-5,8,9,21-tetramethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H )-hexone | C30H50ClN5O8

(3S,6S,9S,16R,21S,21aS)-3-[(2S)-2-Butanyl]-16-[(2S)-3-chloro-2-hydroxypropyl]-6-isopropyl-5,8,9,21-tetramethyldodecahydropyrrolo[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 ID17248909

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,6S,9S,16R,21S,21aS)-3-[(2S)-2-Butanyl]-16-[(2S)-3-chlor-2-hydroxypropyl]-6-isopropyl-5,8,9,21-tetramethyldodecahydropyrrolo[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,21S,21aS)-3-[(2S)-2-Butanyl]-16-[(2S)-3-chloro-2-hydroxypropyl]-6-isopropyl-5,8,9,21-tetramethyldodecahydropyrrolo[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,21S,21aS)-3-[(2S)-2-Butanyl]-16-[(2S)-3-chloro-2-hydroxypropyl]-6-isopropyl-5,8,9,21-tétraméthyldodécahydropyrrolo[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-[(2S)-3-chloro-2-hydroxypropyl]dodecahydro-5,8,9,21-tetramethyl-6-(1-methylethyl)-3-[(1S)-1-methylpropyl]-, (3S,6S,9S,16R,21S,21aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 935.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 154.4±6.0 kJ/mol
Flash Point: 519.5±34.3 °C
Index of Refraction: 1.550
Molar Refractivity: 164.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.04
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.00
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.00
Polar Surface Area: 166 Å2
Polarizability: 65.2±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 515.9±5.0 cm3

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