ChemSpider 2D Image | METHYLENE SIMVASTATIN | C25H36O5

METHYLENE SIMVASTATIN

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID32697516
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethyl-3-butenoate [ACD/IUPAC Name]
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalinyl-2,2-dimethyl-3-butenoat [German] [ACD/IUPAC Name]
1246815-38-2 [RN]
2,2-Diméthyl-3-buténoate de (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotétrahydro-2H-pyran-2-yl]éthyl}-3,7-diméthyl-1,2,3,7,8,8a-hexahydro-1-naphtalényle [French] [ACD/IUPAC Name]
3-Butenoic acid, 2,2-dimethyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester [ACD/Index Name]
METHYLENE SIMVASTATIN
(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbut-3-enoate
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbut-3-enoate
1449248-72-9 [RN]
2’�?Desethyl-2’�?vinyl Simvastatin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0HRF0VUG7Z [DBID]
UNII:0HRF0VUG7Z [DBID]
UNII-0HRF0VUG7Z [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 569.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.2±6.0 kJ/mol
Flash Point: 187.6±23.6 °C
Index of Refraction: 1.537
Molar Refractivity: 116.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1364.97
ACD/KOC (pH 5.5): 6105.47
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1364.97
ACD/KOC (pH 7.4): 6105.46
Polar Surface Area: 73 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 371.8±5.0 cm3

Click to predict properties on the Chemicalize site






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