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

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

  • Molecular FormulaC30H42N4O4
  • Average mass522.679 Da
  • Monoisotopic mass522.320618 Da
  • ChemSpider ID10167727

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,6R,9S)-3-(4-hydroxybenzyl)-6-(propan-2-yl)-9-propyl-2,3,5,6,8,9,12,13,14,15-decahydro-1H-2,5,8,11-benzotetraazacycloheptadecine-4,7,10(11H)-trione
(3R,6R,9S)-3-(4-Hydroxybenzyl)-6-isopropyl-9-propyl-2,3,5,6,8,9,12,13,14,15-decahydro-1H-2,5,8,11-benzotetraazacycloheptadecin-4,7,10(11H)-trion [German] [ACD/IUPAC Name]
(3R,6R,9S)-3-(4-Hydroxybenzyl)-6-isopropyl-9-propyl-2,3,5,6,8,9,12,13,14,15-decahydro-1H-2,5,8,11-benzotetraazacycloheptadecine-4,7,10(11H)-trione [ACD/IUPAC Name]
(3R,6R,9S)-3-(4-Hydroxybenzyl)-6-isopropyl-9-propyl-2,3,5,6,8,9,12,13,14,15-décahydro-1H-2,5,8,11-benzotétraazacycloheptadécine-4,7,10(11H)-trione [French] [ACD/IUPAC Name]
1H-2,5,8,11-Benzotetraazacycloheptadecine-4,7,10(11H)-trione, 2,3,5,6,8,9,12,13,14,15-decahydro-3-[(4-hydroxyphenyl)methyl]-6-(1-methylethyl)-9-propyl-, (3R,6R,9S)- [ACD/Index Name]
(7R,10R,13S)-7-(4-hydroxy-benzyl)-10-isopropyl-13-propyl-5,6,7,9,10,12,13,15,16,17,18,19-dodecahydro-6,9,12,15-tetraaza-benzocycloheptadecene-8,11,14-trione
CHEMBL261894

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

Density: 1.1±0.1 g/cm3
Boiling Point: 830.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.8±3.0 kJ/mol
Flash Point: 456.1±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: 3.18
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 16.56
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 41.99
ACD/KOC (pH 7.4): 447.71
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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