ChemSpider 2D Image | N,N'-(Disulfanediylbis{methylene[(2S,6S,9S,11S,15S,19S)-6-isobutyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexaazatricyclo[20.2.1.0~9,13~]pentacosa-1(25),22-diene-19,15-diyl]})difo rmamide | C52H72N14O16S2

N,N'-(Disulfanediylbis{methylene[(2S,6S,9S,11S,15S,19S)-6-isobutyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexaazatricyclo[20.2.1.09,13]pentacosa-1(25),22-diene-19,15-diyl]})difo rmamide

  • Molecular FormulaC52H72N14O16S2
  • Average mass1213.342 Da
  • Monoisotopic mass1212.469238 Da
  • ChemSpider ID35517021

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

Formamide, N,N'-[dithiobis[methylene[(3S,7S,14S,18S,22S,23aS)-2,3,4,5,6,7,12,13,14,15,16,17,18,19,21,22,23,23a-octadecahydro-7,22-dimethyl-3-(2-methylpropyl)-1,4,5,12,15,19-hexaoxo-1H-11,8-nitrilopyrr olo[2,1-j][1,4,8,11,15,18]oxapentaazacycloheneicosine-14,18-diyl]]]bis- [ACD/Index Name]
N,N'-(Disulfandiylbis{methylen[(2S,6S,9S,11S,15S,19S)-6-isobutyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexaazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-19,15-diyl]})diforma mid [German] [ACD/IUPAC Name]
N,N'-(Disulfanediylbis{methylene[(2S,6S,9S,11S,15S,19S)-6-isobutyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexaazatricyclo[20.2.1.09,13]pentacosa-1(25),22-diene-19,15-diyl]})difo rmamide [ACD/IUPAC Name]
N,N'-(Disulfanediylbis{méthylène[(2S,6S,9S,11S,15S,19S)-6-isobutyl-2,11-diméthyl-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexaazatricyclo[20.2.1.09,13]pentacosa-1(25),22-diène-19,15-diyl]})difo rmamide [French] [ACD/IUPAC 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: 1.629
Molar Refractivity: 298.9±0.4 cm3
#H bond acceptors: 30
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -9.42
ACD/LogD (pH 5.5): -7.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 468 Å2
Polarizability: 118.5±0.5 10-24cm3
Surface Tension: 77.1±5.0 dyne/cm
Molar Volume: 841.0±5.0 cm3

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