ChemSpider 2D Image | 5-{1-[2-(1H-Imidazol-4-yl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-yl}-2-{2-[(2S,4aR)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl]ethyl}pentyl hydrogen sulfate | C30H47N3O5S

5-{1-[2-(1H-Imidazol-4-yl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-yl}-2-{2-[(2S,4aR)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl]ethyl}pentyl hydrogen sulfate

  • Molecular FormulaC30H47N3O5S
  • Average mass561.776 Da
  • Monoisotopic mass561.323669 Da
  • ChemSpider ID23076370
  • defined stereocentres - 3 of 4 defined stereocentres


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

2H-Pyrrol-2-one, 1,5-dihydro-1-[2-(1H-imidazol-4-yl)ethyl]-3-[6-[(2S,4aR)-1,2,3,4,4a,5,6,7-octahydro-1,2,5,5-tetramethyl-1-naphthalenyl]-4-[(sulfooxy)methyl]hexyl]- [ACD/Index Name]
5-{1-[2-(1H-Imidazol-4-yl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-yl}-2-{2-[(2S,4aR)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl]ethyl}pentyl hydrogen sulfate [ACD/IUPAC Name]
5-{1-[2-(1H-Imidazol-4-yl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-yl}-2-{2-[(2S,4aR)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalinyl]ethyl}pentylhydrogensulfat [German] [ACD/IUPAC Name]
Hydrogénosulfate de 5-{1-[2-(1H-imidazol-4-yl)éthyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-yl}-2-{2-[(2S,4aR)-1,2,5,5-tétraméthyl-1,2,3,4,4a,5,6,7-octahydro-1-naphtalényl]éthyl}pentyle [French] [ACD/IUPAC Name]
fasciospongine A

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 152.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 15.73
ACD/KOC (pH 5.5): 48.54
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 8.33
ACD/KOC (pH 7.4): 25.70
Polar Surface Area: 121 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 460.1±5.0 cm3

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