ChemSpider 2D Image | (4S)-4-[(1R)-1-Hydroxy-2-{[1-(3-isopropylphenyl)cyclopropyl]amino}ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one | C35H45N3O4

(4S)-4-[(1R)-1-Hydroxy-2-{[1-(3-isopropylphenyl)cyclopropyl]amino}ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

  • Molecular FormulaC35H45N3O4
  • Average mass571.750 Da
  • Monoisotopic mass571.341003 Da
  • ChemSpider ID24647240
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4s)-4-[(1r)-1-Hydroxy-2-({1-[3-(1-Methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(Methoxymethyl)-11-Oxa-3,16-Diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-Hexaen-2-One
(4S)-4-[(1R)-1-Hydroxy-2-{[1-(3-isopropylphenyl)cyclopropyl]amino}ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-on [German] [ACD/IUPAC Name]
(4S)-4-[(1R)-1-Hydroxy-2-{[1-(3-isopropylphenyl)cyclopropyl]amino}ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one [ACD/IUPAC Name]
(4S)-4-[(1R)-1-Hydroxy-2-{[1-(3-isopropylphényl)cyclopropyl]amino}éthyl]-19-(méthoxyméthyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaén-2-one [French] [ACD/IUPAC Name]
11-Oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-2-one, 4-[(1R)-1-hydroxy-2-[[1-[3-(1-methylethyl)phenyl]cyclopropyl]amino]ethyl]-19-(methoxymethyl)-, (4S)- [ACD/Index Name]
0BI
943924-04-7 [RN]
NB-216

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 791.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.7±3.0 kJ/mol
Flash Point: 432.4±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 166.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 245.87
ACD/KOC (pH 5.5): 677.96
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5517.98
ACD/KOC (pH 7.4): 15215.02
Polar Surface Area: 92 Å2
Polarizability: 66.1±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 476.4±5.0 cm3

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