ChemSpider 2D Image | 3-{[(3S,4R,5R,6S)-7-Benzyl-4,5-dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide | C34H37N3O7S

3-{[(3S,4R,5R,6S)-7-Benzyl-4,5-dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide

  • Molecular FormulaC34H37N3O7S
  • Average mass631.739 Da
  • Monoisotopic mass631.235229 Da
  • ChemSpider ID58132098

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-{[(3S,4R,5R,6S)-7-Benzyl-4,5-dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamid [German] [ACD/IUPAC Name]
3-{[(3S,4R,5R,6S)-7-Benzyl-4,5-dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide [ACD/IUPAC Name]
3-{[(3S,4R,5R,6S)-7-Benzyl-4,5-dihydroxy-1,1-dioxydo-3,6-bis(phénoxyméthyl)-1,2,7-thiadiazépan-2-yl]méthyl}-N-méthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, N-methyl-3-[[(3S,4R,5R,6S)-tetrahydro-4,5-dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-7-(phenylmethyl)-1,2,7-thiadiazepin-2(3H)-yl]methyl]- [ACD/Index Name]
AHA047
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3350096/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 830.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.6±3.0 kJ/mol
Flash Point: 456.3±34.3 °C
Index of Refraction: 1.631
Molar Refractivity: 172.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.27
ACD/KOC (pH 5.5): 1117.31
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.27
ACD/KOC (pH 7.4): 1117.31
Polar Surface Area: 137 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 482.7±3.0 cm3

Click to predict properties on the Chemicalize site


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