ChemSpider 2D Image | (5S,8R,11R)-11-(4-Hydroxybenzyl)-8-isopropyl-5-propyl-2,3,5,6,8,9,12,13,14,15-decahydro-1H-3,6,9,12-benzotetraazacycloheptadecine-4,7,10(11H)-trione | C30H42N4O4

(5S,8R,11R)-11-(4-Hydroxybenzyl)-8-isopropyl-5-propyl-2,3,5,6,8,9,12,13,14,15-decahydro-1H-3,6,9,12-benzotetraazacycloheptadecine-4,7,10(11H)-trione

  • Molecular FormulaC30H42N4O4
  • Average mass522.679 Da
  • Monoisotopic mass522.320618 Da
  • ChemSpider ID10167266

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5S,8R,11R)-11-(4-hydroxybenzyl)-8-(propan-2-yl)-5-propyl-2,3,5,6,8,9,12,13,14,15-decahydro-1H-3,6,9,12-benzotetraazacycloheptadecine-4,7,10(11H)-trione
(5S,8R,11R)-11-(4-Hydroxybenzyl)-8-isopropyl-5-propyl-2,3,5,6,8,9,12,13,14,15-decahydro-1H-3,6,9,12-benzotetraazacycloheptadecin-4,7,10(11H)-trion [German] [ACD/IUPAC Name]
(5S,8R,11R)-11-(4-Hydroxybenzyl)-8-isopropyl-5-propyl-2,3,5,6,8,9,12,13,14,15-decahydro-1H-3,6,9,12-benzotetraazacycloheptadecine-4,7,10(11H)-trione [ACD/IUPAC Name]
(5S,8R,11R)-11-(4-Hydroxybenzyl)-8-isopropyl-5-propyl-2,3,5,6,8,9,12,13,14,15-décahydro-1H-3,6,9,12-benzotétraazacycloheptadécine-4,7,10(11H)-trione [French] [ACD/IUPAC Name]
1H-3,6,9,12-Benzotetraazacycloheptadecine-4,7,10(11H)-trione, 2,3,5,6,8,9,12,13,14,15-decahydro-11-[(4-hydroxyphenyl)methyl]-8-(1-methylethyl)-5-propyl-, (5S,8R,11R)- [ACD/Index Name]
(9S,12R,15R)-15-(4-hydroxy-benzyl)-12-isopropyl-9-propyl-5,6,7,9,10,12,13,15,16,17,18,19-dodecahydro-7,10,13,16-tetraaza-benzocycloheptadecene-8,11,14-trione
CHEMBL437156

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

Density: 1.1±0.1 g/cm3
Boiling Point: 832.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 125.1±3.0 kJ/mol
Flash Point: 457.2±34.3 °C
Index of Refraction: 1.519
Molar Refractivity: 148.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.12
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 14.85
ACD/KOC (pH 7.4): 157.78
Polar Surface Area: 120 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 487.9±3.0 cm3

Click to predict properties on the Chemicalize site


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