ChemSpider 2D Image | 21-HYDROXYEPLERENONE | C24H30O7

21-HYDROXYEPLERENONE

  • Molecular FormulaC24H30O7
  • Average mass430.491 Da
  • Monoisotopic mass430.199158 Da
  • ChemSpider ID52084178

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

21-hydroxy Eplerenone
21-HYDROXYEPLERENONE
334678-67-0 [RN]
Methyl (4aS,4bR,5aR,6aS,7R,9aS,9bR,10R)-4'-hydroxy-4a,6a-dimethyl-2,5'-dioxo-2,4,4',4a,5',5a,6,6a,8,9,9a,9b,10,11-tetradecahydro-3H,3'H-spiro[cyclopenta[7,8]phenanthro[4b,5-b]oxirene-7,2'-furan]-10-ca rboxylate [ACD/IUPAC Name]
Spiro[cyclopenta[7,8]phenanthro[4b,5-b]oxirene-7(3H),2'(3'H)-furan]-10-carboxylic acid, 2,4,4',4a,5',5a,6,6a,8,9,9a,9b,10,11-tetradecahydro-4'-hydroxy-4a,6a-dimethyl-2,5'-dioxo-, methyl ester, (4aS,4b R,5aR,6aS,7R,9aS,9bR,10R)- [ACD/Index Name]
9,11α-epoxy-17α,21-dihydroxy-3-oxo-pregn-4-ene-7α,21-dicarboxylic acid, γ-lactone, methyl ester
methyl (1R,2S,9R,10R,11S,14R,15S,17R)-4'-hydroxy-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate

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

87R014GSYH [DBID]
UNII:87R014GSYH [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 617.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.0±6.0 kJ/mol
Flash Point: 212.8±25.0 °C
Index of Refraction: 1.603
Molar Refractivity: 107.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 72.10
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.77
ACD/KOC (pH 7.4): 72.10
Polar Surface Area: 102 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 313.5±5.0 cm3

Click to predict properties on the Chemicalize site


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