(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3S,4S,5S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one

Basic Information

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CAS Number

80483-89-2

Molecular Formula

C29H50O6

Molecular Weight

494.71 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

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Surfactants Anionic Surfactants

Polymers and Plastics Thermoplastics Polyolefins

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

193-194°C

Boiling Point

633.5°C at 760 mmHg

Density

1.103

Flash Point

199.6°C

Refractive Index

1.526

SMILES

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CCC(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O

InChI

InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-,26-,28+,29+/m0/s1

InChIKey

HJIKODJJEORHMZ-DNVPGCTHSA-N

LogP

3.7801000000000045

Topological Polar Surface Area

107.22000000000001 Å²

Hydrogen Bond Donor/Acceptor

4 / 6

Complexity

770

Synonyms & References

English

Isohomobrassinolide
6H-Benz[c]indeno[5,4-e]oxepin-6-one,1-[(1S,2S,3S,4S)-4-ethyl-2,3-dihydroxy-1,5-dimethylhexyl]hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-,(1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-
22(S),23(S)-Homobrassinolide
28-EPIHOMOBRASSINOLIDE
DTXSID70897328
UNII-X4T52AD9TQ
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
AKOS040758567
HOMOBRASSINOLIDE, (22S,23S)-
22,23-DIEPI-28-HOMOBRASSINOLIDE
HY-112102
(22S,23S)-28-Homo Brassinolide
15-(5-Ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CHEMBL1801919
1ST15471
6H-Benz[c]indeno[5,4-e]oxepin-6-one, 1-[(1S,2S,3S,4S)-4-ethyl-2,3-dihydroxy-1,5-dimethylhexyl]hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-, (1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-
(22S,23S)-homobrassinolide
(22S,23S)-28-HOMOBRASSINOLIDE
80483-89-2
X4T52AD9TQ
CS-0043351
Q27293556
6H-Benz(c)indeno(5,4-e)oxepin-6-one, 1-((1S,2S,3S,4S)-4-ethyl-2,3-dihydroxy-1,5-dimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-, (1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-
BR-120
MS-29190
SSHB
22(S),23(S)-homobrassinolide
28-Homobrassinolide
(22R)-22-hydroxycholesterol
(22S)-22-Hydroxycholesterol
22(S)-hydroxycholesterol

MDL Number

MFCD04973608

FAQ

What is (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3S,4S,5S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one (CAS: 80483-89-2)?

This compound is a complex organic molecule with a unique structure. It is characterized by its benzofused polycyclic structure and a complex ring system. This compound is used primarily in pharmaceutical research and development due to its unique chemical properties.

What are the main uses of (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3S,4S,5S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one (CAS: 80483-89-2)?

The main uses of this compound include its application in pharmaceuticals as a potential drug candidate for various diseases. Additionally, it is used in research and development for its unique chemical properties and potential biological activities.

Is (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3S,4S,5S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one (CAS: 80483-89-2) safe?

This compound is generally considered safe under normal handling and storage conditions, provided appropriate personal protective equipment (PPE) is used. However, it should be handled with caution and stored in a secure, well-ventilated area to prevent exposure and potential health hazards.

How should (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3S,4S,5S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one (CAS: 80483-89-2) be stored?

This compound should be stored in a cool, dry place away from direct sunlight and heat sources. It should be kept in a tightly sealed container to prevent degradation and loss of properties. Avoid contact with water and maintain a temperature below 25°C to ensure stability and safety.