ChemSpider 2D Image | Ethyl (2'S,4'S,5'S,8S,9R,13R,14R,16S)-3-hydroxy-13-methyl-17-oxo-4'-phenyl-2'-(3,4,5-trimethoxyphenyl)-6,7,8,9,11,12,13,14,15,17-decahydrospiro[cyclopenta[a]phenanthrene-16,3'-pyrrolidine]-5'-carboxyl ate | C39H45NO7

Ethyl (2'S,4'S,5'S,8S,9R,13R,14R,16S)-3-hydroxy-13-methyl-17-oxo-4'-phenyl-2'-(3,4,5-trimethoxyphenyl)-6,7,8,9,11,12,13,14,15,17-decahydrospiro[cyclopenta[a]phenanthrene-16,3'-pyrrolidine]-5'-carboxyl ate

  • Molecular FormulaC39H45NO7
  • Average mass639.777 Da
  • Monoisotopic mass639.319580 Da
  • ChemSpider ID24741029

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

Ethyl (2'S,4'S,5'S,8S,9R,13R,14R,16S)-3-hydroxy-13-methyl-17-oxo-4'-phenyl-2'-(3,4,5-trimethoxyphenyl)-6,7,8,9,11,12,13,14,15,17-decahydrospiro[cyclopenta[a]phenanthrene-16,3'-pyrrolidine]-5'-carboxyl ate [ACD/IUPAC Name]
Spiro[16H-cyclopenta[a]phenanthrene-16,3'-pyrrolidine]-5'-carboxylic acid, 6,7,8,9,11,12,13,14,15,17-decahydro-3-hydroxy-13-methyl-17-oxo-4'-phenyl-2'-(3,4,5-trimethoxyphenyl)-, ethyl ester, (2'S,4'S, 5'S,8S,9R,13R,14R,16S)- [ACD/Index 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: 766.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.5±3.0 kJ/mol
Flash Point: 417.4±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 177.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 1420.50
ACD/KOC (pH 5.5): 3341.08
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 11847.49
ACD/KOC (pH 7.4): 27865.90
Polar Surface Area: 103 Å2
Polarizability: 70.4±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 498.5±5.0 cm3

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