trans-Doxercalciferol

Basic Information

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CAS Number

74007-20-8

Molecular Formula

C28H44O2

Molecular Weight

412.65 g/mol

Chemical Classification

Polymers and Plastics Thermoplastics Polyolefins

Basic Physical Properties

SMILES

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CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C

InChI

InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12+/t19-,20+,24+,25+,26-,27-,28+/m0/s1

InChIKey

HKXBNHCUPKIYDM-HBZIUUSASA-N

LogP

6.611800000000008

Topological Polar Surface Area

40.46 Å²

Hydrogen Bond Donor/Acceptor

2 / 2

Complexity

712

Synonyms & References

English

CS-M0578
(1R,3S,E)-5-((E)-2-((1R,3aS,7aR)-1-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol
AKOS025402434
trans-Doxercalciferol
DTXSID50860671
74007-20-8
9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol,(1a,3b,5E,7E,22E)-
CS-13660
HY-75992
CAS-54573-75-0
Tox21_112978
9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol, (1alpha,3beta,5E,7E,22E)-
NS00070459
AC-906
NCGC00182058-03
(1R,3S,E)-5-((E)-2-((1R,3aS,7aR)-1-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-7a-methyldihydro-1H-inden-4(2H,5H,6H,7H,7aH)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol
DTXCID9014214
DTXSID1034214
9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol, (1a,3b,5E,7E,22E)-
(1R,3S,E)-5 - ((E)-2 - ((1R,3AS,7AR)-1 - ((2R,5R,E
1α-hydroxy-5,6-trans-vitamin D2
(1S,3S,Z)-5-((E)-2-((1R,3AS,7aR)-1-((2R,5R,E)-5,6-Dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol
5-[2-[(3As,7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]e
(1R,3S,E)-5-(2-((1R,3aS,7aR,E)-1-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol

MDL Number

MFCD01076571

FAQ

What are the physical and chemical properties of trans-Doxercalciferol (CAS: 74007-20-8)?

Trans-Doxercalciferol is a white-to-off-white crystalline solid with a molecular weight of approximately 426.6 g/mol. It has a high melting point and low solubility in water but is more soluble in organic solvents like ethanol and acetone. Chemically, it is stable under normal conditions but requires protection from light and moisture to prevent degradation.

How is trans-Doxercalciferol (CAS: 74007-20-8) typically synthesized?

Trans-Doxercalciferol is synthesized through a multistep process involving the hydroxylation of 7-dehydrocholesterol. The initial step involves exposure to ultraviolet light to initiate the conversion, followed by chemical modifications to achieve the trans isomer. This process often requires the use of catalysts like copper compounds to enhance selectivity and yield.

What industries use trans-Doxercalciferol (CAS: 74007-20-8)?

Trans-Doxercalciferol is primarily used in the pharmaceutical industry for its vitamin D3 activity. It is also utilized in the food industry as a dietary supplement and fortifier. Additionally, it has potential applications in the cosmetic industry for skin health and in the agricultural sector as a feed additive for livestock.

What precautions should be taken when handling trans-Doxercalciferol (CAS: 74007-20-8)?

When handling trans-Doxercalciferol, it is essential to wear appropriate personal protective equipment (PPE) such as gloves and protective goggles. Work should be conducted in a well-ventilated area or fume hood to minimize inhalation risks. Spills should be cleaned up using appropriate absorbent materials, and the affected area should be flushed with water. Safety data sheets (SDS) should be consulted for detailed information on handling and storage conditions.