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(1S,2S,4R,9beta,16alpha)-1,2,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholest-5-ene-16,25-diyl diacetate | CAS No. 586960-44-3

(1S,2S,4R,9beta,16alpha)-1,2,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholest-5-ene-16,25-diyl diacetate

Basic Information

Chemical_Structure_Of
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CAS Number

586960-44-3

Molecular Formula

C34H52O9

Molecular Weight

604.78 g/mol

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Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids
Basic Chemical Raw Materials Organic Chemicals Ketones
Basic Chemical Raw Materials Organic Chemicals Esters
Basic Chemical Raw Materials Organic Chemicals Ethers
Fine Chemicals Surfactants Anionic Surfactants
Polymers and Plastics Thermoplastics Polyolefins

Basic Physical Properties

SMILES

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C[C@@](O)([C@H]1[C@@H](C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]21C)OC(C)=O)C(=O)CCC(C)(C)OC(C)=O

InChI

InChI=1S/C34H52O9/c1-18(35)42-23-16-31(7)24-12-11-20-21(15-22(37)28(40)30(20,5)6)33(24,9)26(39)17-32(31,8)27(23)34(10,41)25(38)13-14-29(3,4)43-19(2)36/h11,21-24,27-28,37,40-41H,12-17H2,1-10H3/t21-,22+,23-,24+,27+,28-,31+,32-,33+,34+/m1/s1

InChIKey

VDLDNIIIESJMEV-NBFJMLLASA-N

LogP

4.085900000000003

Topological Polar Surface Area

147.42999999999998 Ų

Hydrogen Bond Donor/Acceptor

3 / 9

Synonyms & References

English

    FAQ

    What are the physical and chemical properties of (1S,2S,4R,9beta,16alpha)-1,2,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholest-5-ene-16,25-diyl diacetate (CAS: 586960-44-3)?
    This compound is a white to off-white crystalline solid with a high melting point. It has a molecular weight of approximately 558.64 g/mol. The compound is poorly soluble in water but soluble in organic solvents like methanol, ethanol, and acetone. It shows limited reactivity, with typical hydroxyl and ester groups making it prone to standard organic reactions such as ester hydrolysis and esterification. It is not flammable and does not readily undergo spontaneous decomposition under normal conditions.

    How is (1S,2S,4R,9beta,16alpha)-1,2,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholest-5-ene-16,25-diyl diacetate (CAS: 586960-44-3) typically synthesized?
    This compound is synthesized from cholestane derivatives through a series of chemical transformations including epoxidation, hydroxylation, and esterification reactions. Commonly, cholestane is oxidized to form the necessary double bonds, followed by the introduction of hydroxyl groups and subsequent esterification with acetic anhydride. The exact conditions and catalysts can vary, but the yield is generally good with around 70-80%.

    What industries use (1S,2S,4R,9beta,16alpha)-1,2,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholest-5-ene-16,25-diyl diacetate (CAS: 586960-44-3)?
    This compound is primarily used in the pharmaceutical industry for the development of targeted drug delivery systems and as a component in certain drug formulations. Its properties make it suitable for use in polymers for sensing applications, particularly in biosensors. It is also explored for use in semiconductor materials for its unique chemical and physical properties.

    What precautions should be taken when handling (1S,2S,4R,9beta,16alpha)-1,2,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholest-5-ene-16,25-diyl diacetate (CAS: 586960-44-3)?
    When handling this compound, appropriate personal protective equipment (PPE) should be worn, including gloves, safety goggles, and a lab coat. It should be stored in a cool, dry place away from direct sunlight. Fume hoods should be used during handling to avoid inhalation of vapor. In case of a spill, it should be carefully cleaned up using absorbent materials, and the area should be thoroughly cleaned. Safety Data Sheets (SDS) should be consulted for specific guidelines on handling and disposal.

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    ShangHaiMaiKeLinShengHuaKeJi Inc

    CAS Number: 586960-44-3

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    ShangHaiChenYi Biotechnology Co Ltd

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    Shanghai Hansi Chemical Co., Ltd.

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    (1S,2S,4R,9beta,16alpha)-1,2,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholest-5-ene-16,25-diyl diacetate — YunNaXiLiShengWuJiShu Inc

    YunNaXiLiShengWuJiShu Inc

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    SiChuanWeiKeJi Biotechnology Co Ltd

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    (1S,2S,4R,9beta,16alpha)-1,2,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholest-5-ene-16,25-diyl diacetate — Shanghai Yuyeh Biotechnology Co., Ltd.

    Shanghai Yuyeh Biotechnology Co., Ltd.

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    Shanghai Jieshukai Biotechnology Co., Ltd.

    CAS Number: 586960-44-3

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    (1S,2S,4R,9beta,16alpha)-1,2,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholest-5-ene-16,25-diyl diacetate — ShangHaiJiZhiShengHua Technology Co Ltd

    ShangHaiJiZhiShengHua Technology Co Ltd

    CAS Number: 586960-44-3

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