ChemSpider 2D Image | 8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2-NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOATE | C37H49NO6

8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2-NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOATE

  • Molecular FormulaC37H49NO6
  • Average mass603.788 Da
  • Monoisotopic mass603.356018 Da
  • ChemSpider ID395776

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3R,7S,8S,8aR)-8-{2-[(2S,4R)-4-Hydroxy-1-{[5-(hydroxymethyl)-6-methoxy-2-naphthyl]methyl}-6-oxo-2-piperidinyl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl (2S)-2-methylbutanoate [ACD/IUPAC Name]
(1S,3R,7S,8S,8aR)-8-{2-[(2S,4R)-4-Hydroxy-1-{[5-(hydroxymethyl)-6-methoxy-2-naphthyl]methyl}-6-oxo-2-piperidinyl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalinyl-(2S)-2-methylbutanoat [German] [ACD/IUPAC Name]
(2S)-2-Méthylbutanoate de (1S,3R,7S,8S,8aR)-8-{2-[(2S,4R)-4-hydroxy-1-{[5-(hydroxyméthyl)-6-méthoxy-2-naphtyl]méthyl}-6-oxo-2-pipéridinyl]éthyl}-3,7-diméthyl-1,2,3,7,8,8a-hexahydro-1-naphtalényle [French] [ACD/IUPAC Name]
8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2-NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOATE
Butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-8-[2-[(2S,4R)-4-hydroxy-1-[[5-(hydroxymethyl)-6-methoxy-2-naphthalenyl]methyl]-6-oxo-2-piperidinyl]ethyl]-3,7-dimethyl-1-naphthalenyl ester, (2S)- [ACD/Index Name]
AAY
LFA703

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

Density: 1.2±0.1 g/cm3
Boiling Point: 779.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 425.2±32.9 °C
Index of Refraction: 1.606
Molar Refractivity: 173.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 12523.13
ACD/KOC (pH 5.5): 29835.37
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12523.13
ACD/KOC (pH 7.4): 29835.37
Polar Surface Area: 96 Å2
Polarizability: 68.7±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 502.3±5.0 cm3

Click to predict properties on the Chemicalize site


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