ChemSpider 2D Image | 4,4'-{[(1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-1,7-Diethynyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diyl]bis(oxy)}bis(4-oxobutanoic acid) | C30H38O8

4,4'-{[(1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-1,7-Diethynyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diyl]bis(oxy)}bis(4-oxobutanoic acid)

  • Molecular FormulaC30H38O8
  • Average mass526.618 Da
  • Monoisotopic mass526.256653 Da
  • ChemSpider ID113078
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

4,4'-{[(1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-1,7-Diethinyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalin-1,7-diyl]bis(oxy)}bis(4-oxobutansäure) [German] [ACD/IUPAC Name]
4,4'-{[(1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-1,7-Diethynyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diyl]bis(oxy)}bis(4-oxobutanoic acid) [ACD/IUPAC Name]
Acide 4,4'-{[(1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-1,7-diéthynyl-8a,10a-diméthylhexadécahydrodicyclopenta[a,f]naphtalène-1,7-diyl]bis(oxy)}bis(4-oxobutanoïque) [French] [ACD/IUPAC Name]
Butanedioic acid, 1,1'-[(1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-1,7-diethynylhexadecahydro-8a,10a-dimethyldicyclopenta[a,f]naphthalene-1,7-diyl] ester [ACD/Index Name]
2-α,17-α-Diethynyl-A-nor-5-α-androstane-2-β,17-β-diol dihemisuccinate
99814-12-7 [RN]
A-Nor-5-α,17-α-pregn-20-yne-2-β,17-diol, 2-ethynyl-, dihemisuccinate
A-Norpregn-20-yne-2,17-diol, 2-ethynyl-, bis(hydrogen butanedioate), (2β,5α,17α)-
A-Norpregn-20-yne-2,17-diol, 2-ethynyl-, bis(hydrogen butanedioate), (2-β,5-α,17-α)

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

Sippr 113 [DBID]
Sippr-113 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 653.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 105.0±6.0 kJ/mol
Flash Point: 208.0±25.0 °C
Index of Refraction: 1.571
Molar Refractivity: 135.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 14.16
ACD/KOC (pH 5.5): 53.23
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 411.8±5.0 cm3

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