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

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

  • Molecular FormulaC30H42N4O4
  • Average mass522.679 Da
  • Monoisotopic mass522.320618 Da
  • ChemSpider ID10167268

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4R,7R,10S)-4-(4-hydroxybenzyl)-7-(propan-2-yl)-10-propyl-3,4,6,7,9,10,12,13,14,15-decahydro-1H-3,6,9,12-benzotetraazacycloheptadecine-5,8,11(2H)-trione
(4R,7R,10S)-4-(4-Hydroxybenzyl)-7-isopropyl-10-propyl-3,4,6,7,9,10,12,13,14,15-decahydro-1H-3,6,9,12-benzotetraazacycloheptadecin-5,8,11(2H)-trion [German] [ACD/IUPAC Name]
(4R,7R,10S)-4-(4-Hydroxybenzyl)-7-isopropyl-10-propyl-3,4,6,7,9,10,12,13,14,15-decahydro-1H-3,6,9,12-benzotetraazacycloheptadecine-5,8,11(2H)-trione [ACD/IUPAC Name]
(4R,7R,10S)-4-(4-Hydroxybenzyl)-7-isopropyl-10-propyl-3,4,6,7,9,10,12,13,14,15-décahydro-1H-3,6,9,12-benzotétraazacycloheptadécine-5,8,11(2H)-trione [French] [ACD/IUPAC Name]
1H-3,6,9,12-Benzotetraazacycloheptadecine-5,8,11(2H)-trione, 3,4,6,7,9,10,12,13,14,15-decahydro-4-[(4-hydroxyphenyl)methyl]-7-(1-methylethyl)-10-propyl-, (4R,7R,10S)- [ACD/Index Name]
(8R,11R,14S)-8-(4-hydroxy-benzyl)-11-isopropyl-14-propyl-5,6,7,8,10,11,13,14,16,17,18,19-dodecahydro-7,10,13,16-tetraaza-benzocycloheptadecene-9,12,15-trione
CHEMBL214815

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

Density: 1.1±0.1 g/cm3
Boiling Point: 834.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 125.5±3.0 kJ/mol
Flash Point: 458.6±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: 3.00
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.64
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 19.13
ACD/KOC (pH 7.4): 214.27
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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