(5aR,5bR,7aS,8S,10aS,11aR,11bR,13aR)-8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepine-3,10,12(1H,5aH,10aH)-trione

Basic Information

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CAS Number

751-03-1

Molecular Formula

C26H30O7

Molecular Weight

454.52 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 Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

Powder

Melting Point

229～230℃

Boiling Point

626.2 °C at 760 mmHg

Density

1.32

Flash Point

332.5 °C

Solubility

Acetontrile，Ethyl Acetate，DMSO

Refractive Index

1.614

SMILES

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CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C

InChI

InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1

InChIKey

MAYJEFRPIKEYBL-OASIGRBWSA-N

LogP

3.9246000000000034

Topological Polar Surface Area

95.34 Å²

Hydrogen Bond Donor/Acceptor

0 / 7

Complexity

985

Safety Information

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Storage Conditions

2-8℃

Synonyms & References

English

Casimirolide
DTXSID20996592
MLS002473187
751-03-1
Oxireno(4,4a)-2-benzopyrano(6,5-g)(2)benzoxepin-3,5,9(3aH,4bH,6H)-trione, 1-(3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1S,3aS,4aR,4bR,6aR,11aR,11bR,11bR,13aS)-
CCRIS 8657
(1S,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-1-(furan-3-yl)-4b,7,7,11a,13a-pentamethyl-1,6a,7,11a,11b,12,13,13a-octahydrooxepino[4',3':3,4]benzo[1,2-f]oxireno[2,3-d]isochromene-3,5,9(3aH,4bH,6H)-trione
Tricoccin S3
AKOS015897086
Q27107562
MFCD00075888
Obacunone, analytical standard
NCGC00247493-01
(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
Q-100808
HMS2198M14
OBACUNON
HY-N0428
Z3234884793
CCG-269280
A865740
Obacunone
s3784
CS-0008951
SCHEMBL564187
Obacunoic acid, eta-lactone
AC-34270
CHEMBL404140
SMR001397279
C08775
AI3-37934

MDL Number

MFCD00075888

FAQ

What is (5aR,5bR,7aS,8S,10aS,11aR,11bR,13aR)-8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepine-3,10,12(1H,5aH,10aH)-trione (CAS: 751-03-1)?

This compound is a complex polycyclic lactone with the CAS number 751-03-1. It features multiple methyl groups and a 3-furyl substituent, making it structurally unique. Its molecular formula is C22H26O6, and it is known for its high molecular complexity and potential biological activity, often studied in medicinal chemistry research.

What are the main uses of (5aR,5bR,7aS,8S,10aS,11aR,11bR,13aR)-8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepine-3,10,12(1H,5aH,10aH)-trione (CAS: 751-03-1)?

This compound is primarily used in pharmaceutical research as a potential lead for drug development. Its unique structure may contribute to specific pharmacological properties, and it is also studied for its applications in organic synthesis and as a model compound for understanding complex molecular interactions.

Is (5aR,5bR,7aS,8S,10aS,11aR,11bR,13aR)-8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepine-3,10,12(1H,5aH,10aH)-trione (CAS: 751-03-1) safe?

Safety data for this compound is limited, but as with many complex organic molecules, it should be handled with care. Precautions include wearing appropriate personal protective equipment (PPE) and following standard laboratory safety protocols. It is important to consult safety data sheets (SDS) and regulatory guidelines for specific handling recommendations.

How should (5aR,5bR,7aS,8S,10aS,11aR,11bR,13aR)-8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepine-3,10,12(1H,5aH,10aH)-trione (CAS: 751-03-1) be stored?

This compound should be stored in a cool, dry, and dark place, ideally at 2-8°C. It is recommended to keep it in a sealed container to prevent moisture ingress and degradation. Avoid exposure to light and air to maintain its stability and potency over time.