Found 16 results

Search term: MF = 'C_{35}H_{51}NO_{4}'
ChemSpider 2D Image | Methyl (3R,3aR,5aR,5bS,7aS,10R,11S,11aS,13aS,13bR)-3-[(butyryloxy)methyl]-1-cyano-3,5a,5b,10,11,13b-hexamethyl-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysene-7a-ca rboxylate | C35H51NO4

Methyl (3R,3aR,5aR,5bS,7aS,10R,11S,11aS,13aS,13bR)-3-[(butyryloxy)methyl]-1-cyano-3,5a,5b,10,11,13b-hexamethyl-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysene-7a-ca rboxylate

  • Molecular FormulaC35H51NO4
  • Average mass549.784 Da
  • Monoisotopic mass549.381836 Da
  • ChemSpider ID65017601

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3R,3aR,5aR,5bS,7aS,10R,11S,11aS,13aS,13bR)-3-[(Butyryloxy)méthyl]-1-cyano-3,5a,5b,10,11,13b-hexaméthyl-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadécahydro-7aH-cyclopenta[a]chrysène-7a-carboxyla te de méthyle [French] [ACD/IUPAC Name]
7aH-Cyclopenta[a]chrysene-7a-carboxylic acid, 1-cyano-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-3,5a,5b,10,11,13b-hexamethyl-3-[(1-oxobutoxy)methyl]-, methyl ester, (3R,3aR,5aR,5bS,7aS ,10R,11S,11aS,13aS,13bR)- [ACD/Index Name]
Methyl (3R,3aR,5aR,5bS,7aS,10R,11S,11aS,13aS,13bR)-3-[(butyryloxy)methyl]-1-cyano-3,5a,5b,10,11,13b-hexamethyl-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysene-7a-ca rboxylate [ACD/IUPAC Name]
Methyl-(3R,3aR,5aR,5bS,7aS,10R,11S,11aS,13aS,13bR)-3-[(butyryloxy)methyl]-1-cyan-3,5a,5b,10,11,13b-hexamethyl-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysen-7a-carb oxylat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 599.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 256.0±20.3 °C
Index of Refraction: 1.545
Molar Refractivity: 156.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 9.65
ACD/LogD (pH 5.5): 8.78
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1425153.13
ACD/LogD (pH 7.4): 8.78
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1425153.13
Polar Surface Area: 76 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 496.4±5.0 cm3

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