ChemSpider 2D Image | (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-3-{2-[{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]phen anthren-11-yl]phenyl}(methyl)amino]ethoxy}-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid | C54H75NO7

(4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-3-{2-[{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]phen anthren-11-yl]phenyl}(methyl)amino]ethoxy}-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

  • Molecular FormulaC54H75NO7
  • Average mass850.176 Da
  • Monoisotopic mass849.554382 Da
  • ChemSpider ID8394649

  • defined stereocentres - 15 of 16 defined stereocentres

More details:

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

(4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-3-{2-[{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]phen anthren-11-yl]phenyl}(methyl)amino]ethoxy}-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentansäure [German] [ACD/IUPAC Name]
(4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-3-{2-[{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]phen anthren-11-yl]phenyl}(methyl)amino]ethoxy}-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid [ACD/IUPAC Name]
Acide (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-{2-[{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]éthoxy}-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]pentanoïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 7,12-dihydroxy-3-[2-[[4-[(11β,17β)-17-hydroxy-3-oxo-17-(1-propyn-1-yl)estra-4,9-dien-11-yl]phenyl]methylamino]ethoxy]-, (3β,5β,7α,12α)- [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 241.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 8.19
ACD/LogD (pH 5.5): 7.09
ACD/BCF (pH 5.5): 76891.12
ACD/KOC (pH 5.5): 51894.32
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 2581.38
ACD/KOC (pH 7.4): 1742.19
Polar Surface Area: 128 Å2
Polarizability: 95.8±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 687.9±5.0 cm3

Click to predict properties on the Chemicalize site


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