Found 4 results

Search term: MF = 'C_{47}H_{54}N_{2}O_{13}'
ChemSpider 2D Image | (2R,3R,3aS,4R,6S,7S,8S,10E,12S,13aR)-3,7-Diacetoxy-6-(benzoyloxy)-13a-hydroxy-4-isobutoxy-2,9,9,12-tetramethyl-5-methylene-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulene-2,8 -diyl dinicotinate | C47H54N2O13

(2R,3R,3aS,4R,6S,7S,8S,10E,12S,13aR)-3,7-Diacetoxy-6-(benzoyloxy)-13a-hydroxy-4-isobutoxy-2,9,9,12-tetramethyl-5-methylene-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulene-2,8 -diyl dinicotinate

  • Molecular FormulaC47H54N2O13
  • Average mass854.937 Da
  • Monoisotopic mass854.362610 Da
  • ChemSpider ID90663994

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,3R,3aS,4R,6S,7S,8S,10E,12S,13aR)-3,7-Diacetoxy-6-(benzoyloxy)-13a-hydroxy-4-isobutoxy-2,9,9,12-tetramethyl-5-methylen-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-2,8-d iyl-dinicotinat [German] [ACD/IUPAC Name]
(2R,3R,3aS,4R,6S,7S,8S,10E,12S,13aR)-3,7-Diacetoxy-6-(benzoyloxy)-13a-hydroxy-4-isobutoxy-2,9,9,12-tetramethyl-5-methylene-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulene-2,8 -diyl dinicotinate [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, (2R,3R,3aS,4R,6S,7S,8S,10E,12S,13aR)-3,7-bis(acetyloxy)-6-(benzoyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-13a-hydroxy-2,9,9,12-tetramethyl-5-methylene-4-(2-methylpropo xy)-13-oxo-1H-cyclopentacyclododecene-2,8-diyl ester [ACD/Index Name]
Dinicotinate de (2R,3R,3aS,4R,6S,7S,8S,10E,12S,13aR)-3,7-diacétoxy-6-(benzoyloxy)-13a-hydroxy-4-isobutoxy-2,9,9,12-tétraméthyl-5-méthylène-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodécahydro-1H-cyclopenta [12]annulène-2,8-diyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 857.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.5±3.0 kJ/mol
Flash Point: 472.2±34.3 °C
Index of Refraction: 1.586
Molar Refractivity: 223.2±0.4 cm3
#H bond acceptors: 15
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 7.78
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 35045.67
ACD/KOC (pH 5.5): 62182.58
ACD/LogD (pH 7.4): 6.29
ACD/BCF (pH 7.4): 35303.57
ACD/KOC (pH 7.4): 62640.19
Polar Surface Area: 204 Å2
Polarizability: 88.5±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 665.2±5.0 cm3

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