Found 2 results

Search term: MF = 'C_{44}H_{61}N_{3}O_{5}'
ChemSpider 2D Image | {(1R,3S)-3-[({(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-Isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]icosahydro-1H-cyclopenta[a]chrysen-9-yl}oxy)carbonyl]-2,2-dim ethylcyclopropyl}acetic acid | C44H61N3O5

{(1R,3S)-3-[({(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-Isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]icosahydro-1H-cyclopenta[a]chrysen-9-yl}oxy)carbonyl]-2,2-dim ethylcyclopropyl}acetic acid

  • Molecular FormulaC44H61N3O5
  • Average mass711.972 Da
  • Monoisotopic mass711.461121 Da
  • ChemSpider ID34556359

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

{(1R,3S)-3-[({(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-Isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]icosahydro-1H-cyclopenta[a]chrysen-9-yl}oxy)carbonyl]-2,2-dim ethylcyclopropyl}acetic acid [ACD/IUPAC Name]
{(1R,3S)-3-[({(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-Isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]icosahydro-1H-cyclopenta[a]chrysen-9-yl}oxy)carbonyl]-2,2-dim ethylcyclopropyl}essigsäure [German] [ACD/IUPAC Name]
Acide {(1R,3S)-3-[({(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropényl-5a,5b,8,8,11a-pentaméthyl-3a-[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]icosahydro-1H-cyclopenta[a]chrysén-9-yl}oxy)carbonyl]-2 ,2-diméthylcyclopropyl}acétique [French] [ACD/IUPAC Name]
Cyclopropaneacetic acid, 3-[[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-eicosahydro-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-3a-[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1H-cyclopenta[a]chrysen-9- yl]oxy]carbonyl]-2,2-dimethyl-, (1R,3S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 760.2±68.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.2±3.0 kJ/mol
Flash Point: 413.6±35.1 °C
Index of Refraction: 1.585
Molar Refractivity: 199.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 10.23
ACD/LogD (pH 5.5): 8.89
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 694015.50
ACD/LogD (pH 7.4): 7.09
ACD/BCF (pH 7.4): 34176.58
ACD/KOC (pH 7.4): 11092.92
Polar Surface Area: 115 Å2
Polarizability: 79.0±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 595.2±5.0 cm3

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