ChemSpider 2D Image | 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-({2-[(1,1-Dioxidotetrahydro-3-thiophenyl)amino]ethyl}amino)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-oc tadecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid | C42H62N2O4S

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-({2-[(1,1-Dioxidotetrahydro-3-thiophenyl)amino]ethyl}amino)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-oc tadecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid

  • Molecular FormulaC42H62N2O4S
  • Average mass691.018 Da
  • Monoisotopic mass690.443054 Da
  • ChemSpider ID90634580

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-({2-[(1,1-Dioxidotetrahydro-3-thiophenyl)amino]ethyl}amino)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-oc tadecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-({2-[(1,1-Dioxidotetrahydro-3-thiophenyl)amino]ethyl}amino)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-oc tadecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-({2-[(1,1-dioxydotétrahydro-3-thiophényl)amino]éthyl}amino)-1-isopropényl-5a,5b,8,8,11a-pentaméthyl-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a, 13b-octadécahydro-1H-cyclopenta[a]chrysén-9-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-3a-[[2-[(tetrahydro-1,1-dioxido -3-thienyl)amino]ethyl]amino]-1H-cyclopenta[a]chrysen-9-yl]- [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: 790.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.6±3.0 kJ/mol
Flash Point: 431.8±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 198.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 9.86
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 10193.90
ACD/KOC (pH 5.5): 4790.72
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 11894.76
ACD/KOC (pH 7.4): 5590.05
Polar Surface Area: 104 Å2
Polarizability: 78.5±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 582.3±5.0 cm3

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