(1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol

Basic Information

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CAS Number

54573-75-0

Molecular Formula

C28H44O2

Molecular Weight

412.66 g/mol

Chemical Classification

Polymers and Plastics Thermoplastics Polyolefins

Basic Physical Properties

Melting Point

140°C

Boiling Point

538.7±50.0 °C at 760 mmHg

Density

1.0700

Flash Point

224.0±24.7 °C

Solubility

DMSO: >10mg/mL

Refractive Index

1.541

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-CGMHZMFXSA-N

LogP

6.611800000000009

Topological Polar Surface Area

40.46 Å²

Hydrogen Bond Donor/Acceptor

2 / 2

Complexity

712

Safety Information

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GHS Hazard Pictograms

H300

Hazard Statement

H300 Fatal if swallowed
Acute toxicity, oral

Hazard Class

Class 6.1 Class 6.1

Toxicity

LD50 orally in rats: 3.5-6.5 mg/kg (Sjden)

Synonyms & References

English

CHEMBL1200810
BS-17040
3DIZ9LF5Y9
EX-A4428
Vitamin D2, 1a-Hydroxy-
Doxercalciferol, United States Pharmacopeia (USP) Reference Standard
1alpha-OHD2
HKXBNHCUPKIYDM-CGMHZMFXSA-N
DOXERCALCIFEROL [USAN]
LMST03010028
EN300-26545978
D82103
Doxercalciferol
DB06410
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
UNII-3DIZ9LF5Y9
Q5303688
DOXERCALCIFEROL [ORANGE BOOK]
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
D01009
DOXERCALCIFEROL [WHO-DD]
1alpha-Hydroxyergocalciferol
Doxercalciferol (USAN/INN)
Doxercalciferolum
9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol, (1-alpha,3-beta,5Z,7E,22E)-
1a-HYDROXYERGOCALCIFEROL (ERCALCIDOL)
TSA-840
1-alpha-Hydroxyvitamin D2
DTXSID1034214
9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol, (1.alpha.,3.beta.,5Z,7E,22E)-
DOXERCALCIFEROL (USP-RS)

MDL Number

MFCD00871065

FAQ

What regulatory guidelines apply to (1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol (CAS: 54573-75-0)?

The compound (1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol (CAS: 54573-75-0) falls under the scope of the REACH regulations for chemicals in the European Union. It is also subject to the Globally Harmonized System of Classification and Labelling of Chemicals (GHS), which includes specific hazard classifications. In the United States, the FDA and EPA may also require specific labeling and handling guidelines for this compound.

Are there alternatives to (1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol (CAS: 54573-75-0) in synthesis?

Yes, there are alternative reagents and isomers that can be used in the synthesis of (1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol (CAS: 54573-75-0). For example, 7,22-secosteroidal diol analogs and similar secosteroidal compounds are often used as precursors or alternatives. The choice of alternative depends on the specific application and desired properties.

What is the market or research trend for (1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol (CAS: 54573-75-0)?

The market for (1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol (CAS: 54573-75-0) is currently focused on its use as a precursor in the production of other steroidal compounds. Research trends include its potential applications in drug discovery and the development of new pharmaceuticals. The market is expected to grow as more applications are discovered, particularly in the field of natural product chemistry and synthetic biology.

How should waste containing (1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol (CAS: 54573-75-0) be handled?

Waste containing (1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol (CAS: 54573-75-0) should be collected and disposed of according to local and international regulations. Incineration is a common method, but professional waste disposal services should be used if the waste is considered hazardous. Proper environmental protection measures, such as containment and safe transportation, must be taken to prevent environmental contamination. Compliance with REACH and other relevant regulations is essential.