(3S,7R)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one

Basic Information

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CAS Number

26538-44-3

Molecular Formula

C18H26O5

Molecular Weight

322.4 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 Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

182-184°C

Boiling Point

381.01°C (rough estimate)

Refractive Index

1.6120 (estimate)

Vapor Pressure

0.0±1.7 mmHg at 25°C

Specific Rotation

D +46.3° (c = 1.0 in methanol)

SMILES

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CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O

InChI

InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1

InChIKey

DWTTZBARDOXEAM-GXTWGEPZSA-N

LogP

3.290800000000004

Topological Polar Surface Area

86.99000000000001 Å²

Hydrogen Bond Donor/Acceptor

3 / 5

Complexity

372

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

H360 May damage fertility or the unborn child
Reproductive toxicity

Stability

Hygroscopic

Sensitiveness

photosensitive

Toxicity

LD50 in mice (mg/kg): 4400 i.p.; >40000 orally (Baldwin)

Synonyms & References

English

ZERANOL (MART.)
Zeranol [USAN:INN:BAN]
CHEBI:35064
(-)-alpha-ZEARALANOL
UNII-76LO2L2V39
MK-188
P-1496
BIDD:ER0082
ZERANOL [MI]
Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-, (3S-(3R*,7S*))-
NCGC00037064-03
MK188
Zeranol (USAN/INN)
1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-, (3S-(3R*,7S*))-
(3S,7X)-3,4,5,6,7,8,9,10,11,12-Decahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one
Ralabol
HMS2230D18
(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
1ST7201A
1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-, (3S,7R)-
ZERANOL
ZERANOL [MART.]
Ralabol (TN)
(6X,10S)-6-(6,10-Dihydroxyundecyl)-beta-resorcylic acid mu-lactone
Zeranolum (INN-Latin)
SCHEMBL109174
EINECS 247-769-0
MEGxm0_000463
2,4-Dihydroxy-6-(6alpha,10-dihydroxyundecyl)benzoic acid mu-lactone
(3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-benzo[c][1]oxacyclotetradecin-1-one
alpha zearalanol

MDL Number

MFCD00864182

FAQ

What is (3S,7R)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one (CAS: 26538-44-3)?

It is a cyclic organic compound with a benzoxacyclic structure, characterized by its decahydro-1H-2-benzoxacyclotetradecin-1-one framework with specific stereoisomerism at the 3 and 7 positions. It is a complex molecule with multiple hydroxyl groups and a methyl substituent.

What are the main uses of (3S,7R)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one (CAS: 26538-44-3)?

This compound is primarily used in pharmaceutical research for its potential biological activities, such as anti-inflammatory and anti-tumor properties. It may also be used in synthetic organic chemistry as a precursor or intermediate.

Is (3S,7R)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one (CAS: 26538-44-3) safe?

The safety of this compound depends on its intended use and handling conditions. Proper protective measures are recommended, including the use of personal protective equipment (PPE) such as gloves and goggles. It is important to follow safety guidelines and consult Material Safety Data Sheets (MSDS) for detailed information.

How should (3S,7R)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one (CAS: 26538-44-3) 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 moisture and contamination. Refrigeration may be required for long-term storage to maintain stability and purity.