ChemSpider 2D Image | 2-[(3,6-Dioxo-5-{[(1R,2S,4aR)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]methyl}-1,4-cyclohexadien-1-yl)amino]ethanesulfonic acid | C23H33NO5S

2-[(3,6-Dioxo-5-{[(1R,2S,4aR)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]methyl}-1,4-cyclohexadien-1-yl)amino]ethanesulfonic acid

  • Molecular FormulaC23H33NO5S
  • Average mass435.577 Da
  • Monoisotopic mass435.207947 Da
  • ChemSpider ID44210818

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

2-[(3,6-Dioxo-5-{[(1R,2S,4aR)-1,2,4a-trimethyl-5-methylendecahydro-1-naphthalinyl]methyl}-1,4-cyclohexadien-1-yl)amino]ethansulfonsäure [German] [ACD/IUPAC Name]
2-[(3,6-Dioxo-5-{[(1R,2S,4aR)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]methyl}-1,4-cyclohexadien-1-yl)amino]ethanesulfonic acid [ACD/IUPAC Name]
Acide 2-[(3,6-dioxo-5-{[(1R,2S,4aR)-1,2,4a-triméthyl-5-méthylènedécahydro-1-naphtalényl]méthyl}-1,4-cyclohexadién-1-yl)amino]éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[5-[[(1R,2S,4aR)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]methyl]-3,6-dioxo-1,4-cyclohexadien-1-yl]amino]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.572
Molar Refractivity: 115.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 351.1±5.0 cm3

Click to predict properties on the Chemicalize site


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