Found 17 results

Search term: MF = 'C_{37}H_{50}O_{5}'
ChemSpider 2D Image | 3-{(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-9-[(Benzyloxy)carbonyl]-2-isopropenyl-1,4a,4b,6a,9-pentamethyl-12-oxo-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1-chrysenyl}propanoic acid | C37H50O5

3-{(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-9-[(Benzyloxy)carbonyl]-2-isopropenyl-1,4a,4b,6a,9-pentamethyl-12-oxo-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1-chrysenyl}propanoic acid

  • Molecular FormulaC37H50O5
  • Average mass574.790 Da
  • Monoisotopic mass574.365845 Da
  • ChemSpider ID24688454

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1-Chrysenepropanoic acid, 1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1,4a,4b,6a,9-pentamethyl-2-(1-methylethenyl)-12-oxo-9-[(phenylmethoxy)carbonyl]-, (1S,2S,4aR,4bS,6aS,9S,10aR,12aR)- [ACD/Index Name]
3-{(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-9-[(Benzyloxy)carbonyl]-2-isopropenyl-1,4a,4b,6a,9-pentamethyl-12-oxo-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1-chrysenyl}propanoic acid [ACD/IUPAC Name]
3-{(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-9-[(Benzyloxy)carbonyl]-2-isopropenyl-1,4a,4b,6a,9-pentamethyl-12-oxo-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1-chrysenyl}propansäure [German] [ACD/IUPAC Name]
Acide 3-{(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-9-[(benzyloxy)carbonyl]-2-isopropényl-1,4a,4b,6a,9-pentaméthyl-12-oxo-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadécahydro-1-chrysényl}propanoïque [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL450589/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 668.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 201.5±25.0 °C
Index of Refraction: 1.568
Molar Refractivity: 165.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 9.07
ACD/LogD (pH 5.5): 7.92
ACD/BCF (pH 5.5): 377827.78
ACD/KOC (pH 5.5): 193476.08
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 5977.63
ACD/KOC (pH 7.4): 3060.99
Polar Surface Area: 81 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 504.4±5.0 cm3

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