turkesterone CAS#: 41451-87-0; ChemWhat Code: 100393

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Nameturkesterone
IUPAC Namep(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Molecular StructureStructure of turkesterone CAS 41451-87-0
CAS Registry Number 41451-87-0
MDL NumberMFCD04307740
SynonymsTurkesterone
41451-87-0
53E6Z3F8ZG
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
UNII-53E6Z3F8ZG
2,3,11,14,20,22,25-Heptahydroxycholestenone
SCHEMBL140174
CHEMBL2087140
CHEBI:191170
WSBAGDDNVWTLOM-XHZKDPLLSA-N
HY-N2548
AKOS032946018
AC-35148
MS-29224
CS-0022820
Q27261101
(2beta,3beta,5beta,11alpha,22R)-2,3,11,14,20,22,25-Heptahydroxycholest-7-en-6-one
(2.BETA.,3.BETA.,5.BETA.,11.ALPHA.,22R)-2,3,11,14,20,22,25-HEPTAHYDROXYCHOLEST-7-EN-6-ONE
CHOLEST-7-EN-6-ONE, 2,3,11,14,20,22,25-HEPTAHYDROXY-, (2.BETA.,3.BETA.,5.BETA.,11.ALPHA.,22R)-
Molecular FormulaC27H44O8
Molecular Weight496.6
InChIInChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27+/m0/s1 
InChI KeyWSBAGDDNVWTLOM-XHZKDPLLSA-N
Isomeric SMILESC[C@]12C[C@H]([C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)O  
Patent Information
Patent IDTitlePublication Date
CN116813683Keemun uniflower swisscentaury root sterone compound as well as extraction method and anti-tumor application thereof2023

Physical Data

AppearanceOff-White to Pale Yellow solid

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1HCD3OD
Chemical shifts13CCD3OD
Chemical shifts1HCD3OD500
Chemical shifts13CCD3OD125
Chemical shifts13Ctetradeuteriomethanol125.7
Chemical shifts1Htetradeuteriomethanol500
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Intensity of IR bands, Bands
BandsKBr
Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
methanol232
H2O, NaOH232, 290

Route of Synthesis (ROS)

Route of Synthesis (ROS) of turkesterone CAS 41451-87-0
Route of Synthesis (ROS) of turkesterone CAS 41451-87-0
ConditionsYield
With pyridine at 10 – 20℃; for 0.333333h;

Experimental Procedure
synthesis of 2,3,11,22-O-tetra-(o-methoxybenzoyl)turkesterone (7) used the general method
The product was purified over a column of silica gel with elution by hexane-EtOAc (2:3) to produce the new derivative 2,3,11,22-tetra-O-(o-methoxybenzoyl)turkesterone (7, 61.0 mg, 74.8%), mp 118-119°C, Rf 0.29 (hexane-EtOAc, 4:1).		74.8%

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

HS Code
StorageHygroscopic, -20°C Freezer, Under inert atmosphere
Shelf Life2 years
Market Price
Druglikeness
Lipinski rules component
Molecular Weight496.642
logP-0.192
HBA8
HBD7
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)158.68
Rotatable Bond (RotB)5
Matching Veber Rules1
Use Pattern
Tucosone exhibits anti-inflammatory properties and is commonly used to treat conditions such as rheumatoid arthritis and osteoarthritis. Tucosone is used as a plant growth regulator to promote the growth and development of crops, enhancing yield and quality. In certain cases, Tucosone is utilized as a fruit ripening agent to promote uniform ripening and facilitate harvesting.

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