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Search term: XWAVHHDOYVVHPD (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (3S)-5-[(1S,4aR,5S,8aR)-5,8a-Dimethyl-2-methylene-5-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)decahydro-1-naphthalenyl]-3-methylpentyl acetate | C35H52N2O3

(3S)-5-[(1S,4aR,5S,8aR)-5,8a-Dimethyl-2-methylene-5-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)decahydro-1-naphthalenyl]-3-methylpentyl acetate

  • Molecular FormulaC35H52N2O3
  • Average mass548.799 Da
  • Monoisotopic mass548.397766 Da
  • ChemSpider ID28506944

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S)-5-[(1S,4aR,5S,8aR)-5,8a-Dimethyl-2-methylen-5-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)decahydro-1-naphthalinyl]-3-methylpentyl-acetat [German] [ACD/IUPAC Name]
(3S)-5-[(1S,4aR,5S,8aR)-5,8a-Dimethyl-2-methylene-5-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)decahydro-1-naphthalenyl]-3-methylpentyl acetate [ACD/IUPAC Name]
Acétate de (3S)-5-[(1S,4aR,5S,8aR)-5,8a-diméthyl-2-méthylène-5-({4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}carbonyl)décahydro-1-naphtalényl]-3-méthylpentyle [French] [ACD/IUPAC Name]
Methanone, [(1S,4aR,5S,8aR)-5-[(3S)-5-(acetyloxy)-3-methylpentyl]decahydro-1,4a-dimethyl-6-methylene-1-naphthalenyl][4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 650.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.2±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 164.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 8.50
ACD/LogD (pH 5.5): 6.93
ACD/BCF (pH 5.5): 70617.09
ACD/KOC (pH 5.5): 61994.09
ACD/LogD (pH 7.4): 7.68
ACD/BCF (pH 7.4): 395296.41
ACD/KOC (pH 7.4): 347027.03
Polar Surface Area: 50 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 508.5±5.0 cm3

Click to predict properties on the Chemicalize site


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