ChemSpider 2D Image | (5S,8R,11R)-11-Benzyl-5-[(2S)-2-butanyl]-8-(1,3-thiazol-4-ylmethyl)-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione | C32H41N5O4S

(5S,8R,11R)-11-Benzyl-5-[(2S)-2-butanyl]-8-(1,3-thiazol-4-ylmethyl)-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione

  • Molecular FormulaC32H41N5O4S
  • Average mass591.764 Da
  • Monoisotopic mass591.287903 Da
  • ChemSpider ID76774789

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5S,8R,11R)-11-Benzyl-5-[(2S)-2-butanyl]-8-(1,3-thiazol-4-ylmethyl)-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecin-6,9,12(3H)-trion [German] [ACD/IUPAC Name]
(5S,8R,11R)-11-Benzyl-5-[(2S)-2-butanyl]-8-(1,3-thiazol-4-ylmethyl)-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione [ACD/IUPAC Name]
(5S,8R,11R)-11-Benzyl-5-[(2S)-2-butanyl]-8-(1,3-thiazol-4-ylméthyl)-4,5,7,8,10,11,13,14,15,16-décahydro-2H-1,4,7,10,13-benzoxatétraazacyclooctadécine-6,9,12(3H)-trione [French] [ACD/IUPAC Name]
2H-1,4,7,10,13-Benzoxatetraazacyclooctadecine-6,9,12(3H)-trione, 4,5,7,8,10,11,13,14,15,16-decahydro-5-[(1S)-1-methylpropyl]-11-(phenylmethyl)-8-(4-thiazolylmethyl)-, (5S,8R,11R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 884.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 128.5±3.0 kJ/mol
Flash Point: 488.6±34.3 °C
Index of Refraction: 1.541
Molar Refractivity: 164.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.76
ACD/KOC (pH 5.5): 19.18
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 42.03
ACD/KOC (pH 7.4): 457.04
Polar Surface Area: 150 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 521.7±3.0 cm3

Click to predict properties on the Chemicalize site


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