ChemSpider 2D Image | (5R,8R,11S)-5-(1-Benzothiophen-3-ylmethyl)-11-(cyclopropylmethyl)-8-isopropyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione | C33H42N4O4S

(5R,8R,11S)-5-(1-Benzothiophen-3-ylmethyl)-11-(cyclopropylmethyl)-8-isopropyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione

  • Molecular FormulaC33H42N4O4S
  • Average mass590.776 Da
  • Monoisotopic mass590.292664 Da
  • ChemSpider ID9413726

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5R,8R,11S)-5-(1-Benzothiophen-3-ylmethyl)-11-(cyclopropylmethyl)-8-isopropyl-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]
(5R,8R,11S)-5-(1-Benzothiophen-3-ylmethyl)-11-(cyclopropylmethyl)-8-isopropyl-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]
(5R,8R,11S)-5-(1-Benzothiophén-3-ylméthyl)-11-(cyclopropylméthyl)-8-isopropyl-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, 5-(benzo[b]thien-3-ylmethyl)-11-(cyclopropylmethyl)-4,5,7,8,10,11,13,14,15,16-decahydro-8-(1-methylethyl)-, (5R,8R,11S)- [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: 882.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 128.3±3.0 kJ/mol
Flash Point: 487.6±34.3 °C
Index of Refraction: 1.560
Molar Refractivity: 166.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 33.77
ACD/KOC (pH 5.5): 189.39
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 504.70
ACD/KOC (pH 7.4): 2830.73
Polar Surface Area: 137 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 514.7±3.0 cm3

Click to predict properties on the Chemicalize site


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