ChemSpider 2D Image | (9aR,11R,12aS)-1-[(2,5-Dimethoxyphenyl)sulfonyl]-11-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one | C27H33N5O6S

(9aR,11R,12aS)-1-[(2,5-Dimethoxyphenyl)sulfonyl]-11-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one

  • Molecular FormulaC27H33N5O6S
  • Average mass555.646 Da
  • Monoisotopic mass555.215149 Da
  • ChemSpider ID53590055

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(9aR,11R,12aS)-1-[(2,5-Dimethoxyphenyl)sulfonyl]-11-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-on [German] [ACD/IUPAC Name]
(9aR,11R,12aS)-1-[(2,5-Dimethoxyphenyl)sulfonyl]-11-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one [ACD/IUPAC Name]
(9aR,11R,12aS)-1-[(2,5-Diméthoxyphényl)sulfonyl]-11-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]dodécahydrocyclopenta[b][1,5]diazacycloundécin-9(2H)-one [French] [ACD/IUPAC Name]
Cyclopenta[b][1,5]diazacycloundecin-9(2H)-one, 1-[(2,5-dimethoxyphenyl)sulfonyl]dodecahydro-11-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]-, (9aR,11R,12aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.562
Molar Refractivity: 142.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.51
ACD/KOC (pH 5.5): 1247.76
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.52
ACD/KOC (pH 7.4): 1247.90
Polar Surface Area: 145 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 440.2±3.0 cm3

Click to predict properties on the Chemicalize site


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