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Search term: RPLUPXHOMUJZIU (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (4aS,8aS)-2-{3-[(5R)-5-Benzyl-3-(2-cyclohexen-1-yl)-2-oxo-1-pyrrolidinyl]-2-hydroxypropyl}-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide | C34H51N3O3

(4aS,8aS)-2-{3-[(5R)-5-Benzyl-3-(2-cyclohexen-1-yl)-2-oxo-1-pyrrolidinyl]-2-hydroxypropyl}-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC34H51N3O3
  • Average mass549.787 Da
  • Monoisotopic mass549.393066 Da
  • ChemSpider ID419023
  • defined stereocentres - 3 of 7 defined stereocentres


More details:






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

(4aS,8aS)-2-{3-[(5R)-5-Benzyl-3-(2-cyclohexen-1-yl)-2-oxo-1-pyrrolidinyl]-2-hydroxypropyl}-N-(2-methyl-2-propanyl)decahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
(4aS,8aS)-2-{3-[(5R)-5-Benzyl-3-(2-cyclohexén-1-yl)-2-oxo-1-pyrrolidinyl]-2-hydroxypropyl}-N-(2-méthyl-2-propanyl)décahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(4aS,8aS)-2-{3-[(5R)-5-Benzyl-3-(2-cyclohexen-1-yl)-2-oxo-1-pyrrolidinyl]-2-hydroxypropyl}-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
3-Isoquinolinecarboxamide, 2-[3-[(5R)-3-(2-cyclohexen-1-yl)-2-oxo-5-(phenylmethyl)-1-pyrrolidinyl]-2-hydroxypropyl]-N-(1,1-dimethylethyl)decahydro-, (4aS,8aS)- [ACD/Index Name]
(4aS,8aS)-2-[3-((R)-5-Benzyl-3-cyclohex-2-enyl-2-oxo-pyrrolidin-1-yl)-2-hydroxypropyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide

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

AIDS088610 [DBID]
AIDS-088610 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 745.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.1±3.0 kJ/mol
Flash Point: 404.8±32.9 °C
Index of Refraction: 1.559
Molar Refractivity: 159.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 8065.88
ACD/KOC (pH 5.5): 15742.16
ACD/LogD (pH 7.4): 6.08
ACD/BCF (pH 7.4): 24599.02
ACD/KOC (pH 7.4): 48009.83
Polar Surface Area: 73 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 495.1±3.0 cm3

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