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Search term: DXNNXGUWLIVFDR-MAZLHRJSSA-N (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (4S,7R)-7-[(1-Acetyl-L-prolyl)amino]-4-(dimethylcarbamoyl)-6,10-dioxo-1,3,4,5,6,7,8,10-octahydro-9,2,5-benzoxathiazacyclododecin-2-ium-2-olate | C23H30N4O7S

(4S,7R)-7-[(1-Acetyl-L-prolyl)amino]-4-(dimethylcarbamoyl)-6,10-dioxo-1,3,4,5,6,7,8,10-octahydro-9,2,5-benzoxathiazacyclododecin-2-ium-2-olate

  • Molecular FormulaC23H30N4O7S
  • Average mass506.572 Da
  • Monoisotopic mass506.183533 Da
  • ChemSpider ID129301170

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(4S,7R)-7-[(1-Acetyl-L-prolyl)amino]-4-(dimethylcarbamoyl)-6,10-dioxo-1,3,4,5,6,7,8,10-octahydro-9,2,5-benzoxathiazacyclododecin-2-ium-2-olat [German] [ACD/IUPAC Name]
(4S,7R)-7-[(1-Acetyl-L-prolyl)amino]-4-(dimethylcarbamoyl)-6,10-dioxo-1,3,4,5,6,7,8,10-octahydro-9,2,5-benzoxathiazacyclododecin-2-ium-2-olate [ACD/IUPAC Name]
(4S,7R)-7-[(1-Acétyl-L-prolyl)amino]-4-(diméthylcarbamoyl)-6,10-dioxo-1,3,4,5,6,7,8,10-octahydro-9,2,5-benzoxathiazacyclododécin-2-ium-2-olate [French] [ACD/IUPAC Name]
9,2,5-Benzoxathiaazacyclododecinium, 7-[[[(2S)-1-acetyl-2-pyrrolidinyl]carbonyl]amino]-4-[(dimethylamino)carbonyl]-1,3,4,5,6,7,8,10-octahydro-2-hydroxy-6,10-dioxo-, inner salt, (4S,7R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 127.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 148 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 71.6±5.0 dyne/cm
Molar Volume: 359.7±5.0 cm3

Click to predict properties on the Chemicalize site


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