(1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[2-methyl-1-(D-valylamino)-2-propanyl]sulfanyl}acetate hydrochloride (1:1)

Basic Information

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CAS Number

133868-46-9

Molecular Formula

C31H53ClN2O5S

Molecular Weight

601.29 g/mol

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

Basic Chemical Raw Materials Organic Chemicals Amines

Fine Chemicals Surfactants Anionic Surfactants

Polymers and Plastics Thermoplastics Polyolefins

Basic Physical Properties

Physical State

Powder

SMILES

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C=C[C@]1(C)C[C@@H](OC(=O)CSC(CNC(=O)[C@@H](C(C)C)N)(C)C)C2(C)[C@H](C)CCC3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3.Cl

InChI

InChI=1S/C31H52N2O5S.ClH/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31;/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37);1H/t19-,20+,22-,24-,25+,26+,29-,30+,31+;/m1./s1

InChIKey

MFBPRQKHDIVLOJ-AFFLPQGKSA-N

LogP

4.9260000000000055

Topological Polar Surface Area

118.72 Å²

Hydrogen Bond Donor/Acceptor

4 / 7

Synonyms & References

English

Valnemulin hydrochloride
Valnemulin (Hydrochloride)
Valnemulin HCl
Valnemulin Hydrochlo
Valnemulin hydrochlorid
S4216
UNII-W1GDP58BNQ

MDL Number

MFCD08458958

FAQ

What is (1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[2-methyl-1-(D-valylamino)-2-propanyl]sulfanyl}acetate hydrochloride (1:1) (CAS: 133868-46-9)?

This compound is a complex organic molecule with a tricyclic structure, featuring multiple chiral centers and functional groups such as hydroxyl, ketone, vinyl, and sulfanyl. It is a hydrochloride salt of a sulfanyl-substituted acetate derivative, commonly used in pharmaceutical research. Its chemical formula is C24H43NO7S, with molecular weight approximately 445.65 g/mol. The compound exhibits specific stereochemical configurations (1S,2R,3S,4S,6R,7R,8R,14R) and is known for its stability under controlled conditions.

What are the main uses of (1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[2-methyl-1-(D-valylamino)-2-propanyl]sulfanyl}acetate hydrochloride (1:1) (CAS: 133868-46-9)?

This compound is primarily used as a pharmaceutical intermediate in the synthesis of antibiotics and other bioactive molecules. It also serves in research for studying enzyme mechanisms and as a reagent in organic chemistry. Its unique structure makes it valuable for drug development targeting specific metabolic pathways. Applications include medicinal chemistry, biochemical assays, and industrial chemical synthesis.

Is (1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[2-methyl-1-(D-valylamino)-2-propanyl]sulfanyl}acetate hydrochloride (1:1) (CAS: 133868-46-9) safe?

Safety data for this compound is limited, but as a chemical with potential irritant properties, it requires standard handling precautions. Use gloves, goggles, and ensure proper ventilation when working with it. It is classified as a hazardous substance under IUPAC guidelines, necessitating adherence to safety protocols for storage and disposal. Always follow OSHA and EPA regulations for exposure control.

How should (1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[2-methyl-1-(D-valylamino)-2-propanyl]sulfanyl}acetate hydrochloride (1:1) (CAS: 133868-46-9) be stored?

Store this compound in a cool, dry place (2-8°C), away from light and moisture. Use airtight, sealed containers made of glass or inert plastic to maintain stability. Avoid exposure to incompatible substances like strong oxidizers. Keep it in a well-ventilated area and label containers clearly to ensure safe handling and prevent contamination.

Related Compounds

N-[(3S)-1-(Dimethylcarbamoyl)-3-pyrrolidinyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

CAS Number: 1013920-15-4

Molecular Formula: C23H26FN5O3

7-Methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid structure

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Compound Q&A

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Compound Q&A

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Compound Q&A

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Compound Q&A

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(1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[2-methyl-1-(D-valylamino)-2-propanyl]sulfanyl}acetate hydrochloride (1:1) | CAS No. 133868-46-9

Basic Information

CAS Number

Molecular Formula

Molecular Weight

Chemical Classification

Basic Physical Properties

Physical State

Chemical Properties

SMILES

InChI

InChIKey

LogP

Topological Polar Surface Area

Hydrogen Bond Donor/Acceptor

Synonyms & References

English

MDL Number

FAQ

What is (1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[2-methyl-1-(D-valylamino)-2-propanyl]sulfanyl}acetate hydrochloride (1:1) (CAS: 133868-46-9)?

What are the main uses of (1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[2-methyl-1-(D-valylamino)-2-propanyl]sulfanyl}acetate hydrochloride (1:1) (CAS: 133868-46-9)?

Is (1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[2-methyl-1-(D-valylamino)-2-propanyl]sulfanyl}acetate hydrochloride (1:1) (CAS: 133868-46-9) safe?

How should (1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[2-methyl-1-(D-valylamino)-2-propanyl]sulfanyl}acetate hydrochloride (1:1) (CAS: 133868-46-9) be stored?

Related Compounds

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