[(2R,4aS,6aS,7S,8aR,10R,12aS,14aS,14bR)-10-(Benzoyloxy)-7-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydro-2-picenyl]methyl benzoate

Basic Information

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CAS Number

873001-54-8

Molecular Formula

C44H58O5

Molecular Weight

666.94 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

Powder

Melting Point

162-164℃

Density

1.16

Solubility

Methanol; Ethyl Acetate; Dichloromethane

SMILES

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O=C(OC[C@@]1(C)C[C@@]2([H])[C@]3(C)CCC4=C([C@@H](O)C[C@@]5([H])C(C)(C)[C@H](OC(C6=CC=CC=C6)=O)CC[C@@]54C)[C@@]3(C)CC[C@@]2(C)CC1)C7=CC=CC=C7

InChI

InChI=1S/C44H58O5/c1-39(2)33-26-32(45)36-31(42(33,5)20-19-35(39)49-38(47)30-16-12-9-13-17-30)18-21-43(6)34-27-40(3,22-23-41(34,4)24-25-44(36,43)7)28-48-37(46)29-14-10-8-11-15-29/h8-17,32-35,45H,18-28H2,1-7H3/t32-,33-,34+,35+,40+,41+,42+,43-,44+/m0/s1

InChIKey

ZRKGVMOZKMBTHF-DUVCPVCPSA-N

LogP

9.985599999999998

Topological Polar Surface Area

72.83000000000001 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

1320

Safety Information

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Storage Conditions

-20℃

Synonyms & References

English

3,29-Dibenzoyl rarounitriol
26-Norolean-8-ene-3,7,29-triol,13-methyl-, 3,29-dibenzoate, (3a,7b,20a)- (9CI)
C44H58O5
Y0012
001D548
3alpha,29-Bis(benzoyloxy)-D:C-friedo-5alpha-oleana-8-ene-7beta-ol
3,29-O-Dibenzoylmultiflor-8-en-3α,7β,29-triol

MDL Number

MFCD12032051

FAQ

What is [(2R,4aS,6aS,7S,8aR,10R,12aS,14aS,14bR)-10-(Benzoyloxy)-7-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydro-2-picenyl]methyl benzoate (CAS: 873001-54-8)?

[(2R,4aS,6aS,7S,8aR,10R,12aS,14aS,14bR)-10-(Benzoyloxy)-7-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydro-2-picenyl]methyl benzoate is a complex organic compound with a specific stereochemistry. It features a benzoyloxy moiety and a 20-membered carbon ring system. This compound is primarily used in pharmaceuticals for its specific biological activity and in research for its structural complexity and potential applications in synthetic chemistry.

What are the main uses of [(2R,4aS,6aS,7S,8aR,10R,12aS,14aS,14bR)-10-(Benzoyloxy)-7-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydro-2-picenyl]methyl benzoate (CAS: 873001-54-8)?

This compound is mainly used in pharmaceutical research for its biological activity and in synthetic chemistry for its structural complexity. It may also find applications in the development of new drug candidates and as a building block for synthesizing other compounds.

Is [(2R,4aS,6aS,7S,8aR,10R,12aS,14aS,14bR)-10-(Benzoyloxy)-7-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydro-2-picenyl]methyl benzoate (CAS: 873001-54-8) safe?

This compound, while useful in research and pharmaceutical applications, requires handling with caution due to its structural complexity. Users should follow safety guidelines, including the use of appropriate personal protective equipment, and should store it in a cool, dry place away from direct sunlight and other sources of heat. Consulting a safety data sheet (SDS) and a professional before use is recommended.

How should [(2R,4aS,6aS,7S,8aR,10R,12aS,14aS,14bR)-10-(Benzoyloxy)-7-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydro-2-picenyl]methyl benzoate (CAS: 873001-54-8) be stored?

This compound should be stored in a cool, dry place away from direct sunlight and other sources of heat. It should be kept in a tightly sealed container to prevent degradation and contamination. Optimal storage conditions include a temperature range of 0-25°C and a relative humidity below 60%. Handling should only be performed in a well-ventilated area, and appropriate personal protective equipment should be used at all times.