Found 132 results

Search term: MF = 'C_{32}H_{39}NO_{5}'
ChemSpider 2D Image | (3S)-3-hydroxy-4-[{4-[(11beta,17beta)-17-hydroxy-3-oxo-17-(prop-1-yn-1-yl)estra-4,9-dien-11-yl]phenyl}(methyl)amino]butanoic acid | C32H39NO5

(3S)-3-hydroxy-4-[{4-[(11β,17β)-17-hydroxy-3-oxo-17-(prop-1-yn-1-yl)estra-4,9-dien-11-yl]phenyl}(methyl)amino]butanoic acid

  • Molecular FormulaC32H39NO5
  • Average mass517.656 Da
  • Monoisotopic mass517.282837 Da
  • ChemSpider ID23249061

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S)-3-hydroxy-4-[{4-[(11β,17β)-17-hydroxy-3-oxo-17-(prop-1-yn-1-yl)estra-4,9-dien-11-yl]phenyl}(methyl)amino]butanoic acid
(3S)-3-Hydroxy-4-[{4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1-propin-1-yl)-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl}(methyl)amino]butansäure (n on-preferred name) [German] [ACD/IUPAC Name]
(3S)-3-Hydroxy-4-[{4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1-propyn-1-yl)-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl}(methyl)amino]butanoic acid [ACD/IUPAC Name]
Acide (3S)-3-hydroxy-4-[{4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-méthyl-3-oxo-17-(1-propyn-1-yl)-2,3,6,7,8,11,12,13,14,15,16,17-dodécahydro-1H-cyclopenta[a]phénanthrén-11-yl]phényl}(méthyl)amino]butanoï que [French] [ACD/IUPAC Name]
Butanoic acid, 3-hydroxy-4-[[4-[(11β,17β)-17-hydroxy-3-oxo-17-(1-propyn-1-yl)estra-4,9-dien-11-yl]phenyl]methylamino]-, (3S)- [ACD/Index Name]
(S)-3-Hydroxy-4-{[4-((8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl)-phenyl]-methyl-amino}-butyric acid
CHEMBL361406
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL361406/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 769.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.5±3.0 kJ/mol
Flash Point: 419.0±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 25.51
ACD/KOC (pH 5.5): 130.05
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.94
Polar Surface Area: 98 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 402.2±5.0 cm3

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