ChemSpider 2D Image | Itrocinonide | C29H38F2O9

Itrocinonide

  • Molecular FormulaC29H38F2O9
  • Average mass568.603 Da
  • Monoisotopic mass568.248413 Da
  • ChemSpider ID8135300

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S)-1-[(Ethoxycarbonyl)oxy]ethyl (4aS,4bR,5S,6aS,6bS,8R,9aR,10aS,10bS,12S)-4b,12-difluoro-5-hydroxy-4a,6a-dimethyl-2-oxo-8-propyl-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5] indeno[1,2-d][1,3]dioxole-6b-carboxylate [ACD/IUPAC Name]
(1S)-1-[(Ethoxycarbonyl)oxy]ethyl-(4aS,4bR,5S,6aS,6bS,8R,9aR,10aS,10bS,12S)-4b,12-difluor-5-hydroxy-4a,6a-dimethyl-2-oxo-8-propyl-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]i ndeno[1,2-d][1,3]dioxol-6b-carboxylat [German] [ACD/IUPAC Name]
(4aS,4bR,5S,6aS,6bS,8R,9aR,10aS,10bS,12S)-4b,12-Difluoro-5-hydroxy-4a,6a-diméthyl-2-oxo-8-propyl-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodécahydro-6bH-naphto[2',1':4,5]indéno[1,2-d][1,3]dioxole-6b-carbox ylate de (1S)-1-[(éthoxycarbonyl)oxy]éthyle [French] [ACD/IUPAC Name]
106033-96-9 [RN]
2ZW8NEP6PQ
6a,9-Difluoro-11b,16a,17-trihydroxy-3-oxoandrosta-1,4-diene-17b-carboxylic Acid Ester with Ethyl (S)-1-hydroxyethyl Carbonate Cyclic (R)-16,17-Acetal with Butyraldehyde
6bH-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxole-6b-carboxylic acid, 4b,12-difluoro-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-5-hydroxy-4a,6a-dimethyl-2-oxo-8-propyl-, (1S)-1-[(ethoxycarbonyl)oxy]e thyl ester, (4aS,4bR,5S,6aS,6bS,8R,9aR,10aS,10bS,12S)- [ACD/Index Name]
Itrocinonide [INN]
UNII:2ZW8NEP6PQ
UNII-2ZW8NEP6PQ

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

6536 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 625.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.1±6.0 kJ/mol
Flash Point: 332.1±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 136.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.46
ACD/KOC (pH 5.5): 2011.93
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 289.46
ACD/KOC (pH 7.4): 2011.92
Polar Surface Area: 118 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 429.0±5.0 cm3

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