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[ CAS No. 17086-76-9 ] {[proInfo.proName]}

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Chemical Structure| 17086-76-9
Chemical Structure| 17086-76-9
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Product Details of [ 17086-76-9 ]

CAS No. :17086-76-9 MDL No. :MFCD01683622
Formula : C29H44O9 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 536.65 Pubchem ID :-
Synonyms :
Chemical Name :(3S,4S,5R)-4-((2R,3R)-2,3-Dihydroxy-3-((2S,3R,5R,9R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl)-5-hydroxy-3-methyltetrahydro-2H-pyran-2-one

Calculated chemistry of [ 17086-76-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 38
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 4
Num. H-bond acceptors : 9.0
Num. H-bond donors : 6.0
Molar Refractivity : 138.48
TPSA : 164.75 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : -0.02
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.1

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.69 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.549 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.75
Solubility : 9.46 mg/ml ; 0.0176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 6.62

Safety of [ 17086-76-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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Technical Information

? Acyl Group Substitution ? Appel Reaction ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chugaev Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Ester Cleavage ? Fischer Indole Synthesis ? Grignard Reaction ? Halogenation ? Heat of Combustion ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Jones Oxidation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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