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[ CAS No. 27975-19-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 27975-19-5
Chemical Structure| 27975-19-5
Structure of 27975-19-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27975-19-5 ]

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Product Details of [ 27975-19-5 ]

CAS No. :27975-19-5 MDL No. :MFCD28411514
Formula : C20H30O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 318.45 Pubchem ID :-
Synonyms :
(-)-Isosteviol
Chemical Name :(4R,4aS,6aR,9S,11aR,11bS)-4,9,11b-Trimethyl-8-oxotetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid

Calculated chemistry of [ 27975-19-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 90.73
TPSA : 54.37 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 4.35
Log Po/w (WLOGP) : 4.44
Log Po/w (MLOGP) : 3.75
Log Po/w (SILICOS-IT) : 4.14
Consensus Log Po/w : 3.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.0103 mg/ml ; 0.0000324 mol/l
Class : Moderately soluble
Log S (Ali) : -5.21
Solubility : 0.00198 mg/ml ; 0.00000621 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.0195 mg/ml ; 0.0000611 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.83

Safety of [ 27975-19-5 ]

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:

Application In Synthesis of [ 27975-19-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 27975-19-5 ]

[ 27975-19-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 27975-19-5 ]
  • [ 17329-87-2 ]
  • 2-((4-nitrophenyl)amino)-2-oxoethyl (4R,4aS,6aR,9S,11aR,11bS)-4,9,11b-trimethyl-8-oxotetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With potassium carbonate; In acetonitrile; at 80℃; for 2h; General procedure: A mixture of isosteviol (63.6 mg, 0.20 mmol), K2CO3 (41.5 mg, 0.30 mmol) and differentchloroacetanilides (0.21 mmol) in CH3CN (10 mL) was stirred at 80 C for 2 h. After confirmingthe reaction progress by thin-layer chromatography, the solvent was evaporated in vacuo, the mixturewas dissolved with 15 mL ethyl acetate and then washed with saline (5 mL x 3). The mixture was then puried using silica gel column chromatography and eluted with a gradient of petroleum ether:ethylacetate (4:1-5:1) to obtain the target compound4a-4j.
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