ChemSpider 2D Image | 2-({(Z)-[5-Hydroxy-6-oxo-2-(sulfooxy)-3-{(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyloctahydro-1(2H)-naphthalenylidene]methyl}-2,4-cyclohexadien-1-ylidene]methyl}amino)ethanesulfonic acid | C24H35NO9S2

2-({(Z)-[5-Hydroxy-6-oxo-2-(sulfooxy)-3-{(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyloctahydro-1(2H)-naphthalenylidene]methyl}-2,4-cyclohexadien-1-ylidene]methyl}amino)ethanesulfonic acid

  • Molecular FormulaC24H35NO9S2
  • Average mass545.666 Da
  • Monoisotopic mass545.175293 Da
  • ChemSpider ID17343670
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

2-({(Z)-[5-Hydroxy-6-oxo-2-(sulfooxy)-3-{(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyloctahydro-1(2H)-naphthalenylidene]methyl}-2,4-cyclohexadien-1-ylidene]methyl}amino)ethanesulfonic acid [ACD/IUPAC Name]
2-({(Z)-[5-Hydroxy-6-oxo-2-(sulfooxy)-3-{(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyloctahydro-1(2H)-naphthalinyliden]methyl}-2,4-cyclohexadien-1-yliden]methyl}amino)ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-({(Z)-[5-hydroxy-6-oxo-2-(sulfooxy)-3-{(E)-[(2S,4aS,8aS)-2,5,5,8a-tétraméthyloctahydro-1(2H)-naphtalénylidène]méthyl}-2,4-cyclohexadién-1-ylidène]méthyl}amino)éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(Z)-[5-hydroxy-3-[(E)-[(2S,4aS,8aS)-octahydro-2,5,5,8a-tetramethyl-1(2H)-naphthalenylidene]methyl]-6-oxo-2-(sulfooxy)-2,4-cyclohexadien-1-ylidene]methyl]amino]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 133.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.31
ACD/LogD (pH 5.5): -3.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 184 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 380.8±5.0 cm3

Click to predict properties on the Chemicalize site






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