ChemSpider 2D Image | (16S,19R)-16-[(1R)-1-Hydroxyethyl]-19-isobutyl-9-{[(2-methylbenzyl)sulfanyl]acetyl}-2-oxa-5,9,14,17,20-pentaazabicyclo[21.3.1]heptacosa-1(27),23,25-triene-4,15,18,21-tetrone | C37H53N5O7S

(16S,19R)-16-[(1R)-1-Hydroxyethyl]-19-isobutyl-9-{[(2-methylbenzyl)sulfanyl]acetyl}-2-oxa-5,9,14,17,20-pentaazabicyclo[21.3.1]heptacosa-1(27),23,25-triene-4,15,18,21-tetrone

  • Molecular FormulaC37H53N5O7S
  • Average mass711.911 Da
  • Monoisotopic mass711.366577 Da
  • ChemSpider ID62732979

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(16S,19R)-16-[(1R)-1-Hydroxyethyl]-19-isobutyl-9-{[(2-methylbenzyl)sulfanyl]acetyl}-2-oxa-5,9,14,17,20-pentaazabicyclo[21.3.1]heptacosa-1(27),23,25-trien-4,15,18,21-tetron [German] [ACD/IUPAC Name]
(16S,19R)-16-[(1R)-1-Hydroxyethyl]-19-isobutyl-9-{[(2-methylbenzyl)sulfanyl]acetyl}-2-oxa-5,9,14,17,20-pentaazabicyclo[21.3.1]heptacosa-1(27),23,25-triene-4,15,18,21-tetrone [ACD/IUPAC Name]
(16S,19R)-16-[(1R)-1-Hydroxyéthyl]-19-isobutyl-9-{2-[(2-méthylbenzyl)sulfanyl]acétyl}-2-oxa-5,9,14,17,20-pentaazabicyclo[21.3.1]heptacosa-1(27),23,25-triène-4,15,18,21-tétrone [French] [ACD/IUPAC Name]
2-Oxa-5,9,14,17,20-pentaazabicyclo[21.3.1]heptacosa-1(27),23,25-triene-4,15,18,21-tetrone, 16-[(1R)-1-hydroxyethyl]-9-[2-[[(2-methylphenyl)methyl]thio]acetyl]-19-(2-methylpropyl)-, (16S,19R)- [ACD/Index Name]
(16S,19R)-16-[(1R)-1-hydroxyethyl]-19-isobutyl-9-{[(2-methylbenzyl)thio]acetyl}-2-oxa-5,9,14,17,20-pentaazabicyclo[21.3.1]heptacosa-1(27),23,25-triene-4,15,18,21-tetrone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1033.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.3±3.0 kJ/mol
Flash Point: 579.0±34.3 °C
Index of Refraction: 1.523
Molar Refractivity: 193.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.35
ACD/KOC (pH 5.5): 341.86
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.35
ACD/KOC (pH 7.4): 341.86
Polar Surface Area: 191 Å2
Polarizability: 76.6±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 632.8±3.0 cm3

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