ChemSpider 2D Image | 2,2'-[(3S,4R,5R,6S)-4,5-Dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-2,7-diyl]bis(N-methylacetamide) | C24H32N4O8S

2,2'-[(3S,4R,5R,6S)-4,5-Dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-2,7-diyl]bis(N-methylacetamide)

  • Molecular FormulaC24H32N4O8S
  • Average mass536.598 Da
  • Monoisotopic mass536.194092 Da
  • ChemSpider ID58132083

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,2,7-Thiadiazepine-2,7-diacetamide, tetrahydro-4,5-dihydroxy-N2,N7-dimethyl-3,6-bis(phenoxymethyl)-, 1,1-dioxide, (3S,4R,5R,6S)- [ACD/Index Name]
2,2'-[(3S,4R,5R,6S)-4,5-Dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2,7-diyl]bis(N-methylacetamid) [German] [ACD/IUPAC Name]
2,2'-[(3S,4R,5R,6S)-4,5-Dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-2,7-diyl]bis(N-methylacetamide) [ACD/IUPAC Name]
2,2'-[(3S,4R,5R,6S)-4,5-Dihydroxy-1,1-dioxydo-3,6-bis(phénoxyméthyl)-1,2,7-thiadiazépane-2,7-diyl]bis(N-méthylacétamide) [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3350112/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 822.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.3±3.0 kJ/mol
Flash Point: 451.0±34.3 °C
Index of Refraction: 1.583
Molar Refractivity: 135.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.99
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.70
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.70
Polar Surface Area: 166 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 405.8±3.0 cm3

Click to predict properties on the Chemicalize site


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