ChemSpider 2D Image | (13S,16R)-16-[(Benzylsulfonyl)amino]-N-(4-carbamimidoylbenzyl)-15-oxo-2,7-dioxa-14-azatricyclo[16.2.2.2~8,11~]tetracosa-1(20),8,10,18,21,23-hexaene-13-carboxamide | C37H41N5O6S

(13S,16R)-16-[(Benzylsulfonyl)amino]-N-(4-carbamimidoylbenzyl)-15-oxo-2,7-dioxa-14-azatricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-13-carboxamide

  • Molecular FormulaC37H41N5O6S
  • Average mass683.816 Da
  • Monoisotopic mass683.277771 Da
  • ChemSpider ID28500990

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(13S,16R)-16-[(Benzylsulfonyl)amino]-N-(4-carbamimidoylbenzyl)-15-oxo-2,7-dioxa-14-azatricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaen-13-carboxamid [German] [ACD/IUPAC Name]
(13S,16R)-16-[(Benzylsulfonyl)amino]-N-(4-carbamimidoylbenzyl)-15-oxo-2,7-dioxa-14-azatricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-13-carboxamide [ACD/IUPAC Name]
(13S,16R)-16-[(Benzylsulfonyl)amino]-N-(4-carbamimidoylbenzyl)-15-oxo-2,7-dioxa-14-azatricyclo[16.2.2.28,11]tétracosa-1(20),8,10,18,21,23-hexaène-13-carboxamide [French] [ACD/IUPAC Name]
2,7-Dioxa-14-azatricyclo[16.2.2.28,11]tetracosa-8,10,18,20,21,23-hexaene-13-carboxamide, N-[[4-(aminoiminomethyl)phenyl]methyl]-15-oxo-16-[[(phenylmethyl)sulfonyl]amino]-, (13S,16R)- [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: 1.641
Molar Refractivity: 187.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 6.46
ACD/KOC (pH 5.5): 35.75
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 6.27
ACD/KOC (pH 7.4): 34.67
Polar Surface Area: 181 Å2
Polarizability: 74.4±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 519.7±7.0 cm3

Click to predict properties on the Chemicalize site


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