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36455-72-8 molecular structure
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(3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

ChemBase ID: 133805
Molecular Formular: C18H24O5
Molecular Mass: 320.38016
Monoisotopic Mass: 320.16237387
SMILES and InChIs

SMILES:
C[C@H]1CCC[C@@H](CCC/C=C\c2cc(cc(c2C(=O)O1)O)O)O
Canonical SMILES:
O[C@@H]1CCC/C=C\c2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O
InChI:
InChI=1S/C18H24O5/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/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3-/t12-,14+/m0/s1
InChIKey:
FPQFYIAXQDXNOR-DJAXHYAWSA-N

Cite this record

CBID:133805 http://www.chembase.cn/molecule-133805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
IUPAC Traditional name
zeranol
Synonyms
2,4-Dihydroxy-6-(6α,10-dihydroxy-trans-1-undecenyl)benzoic acid μ-lactone
α-Zearalenol
CAS Number
36455-72-8
MDL Number
MFCD16657008
PubChem SID
162228082
24902159
PubChem CID
7592429

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
Z0166 external link Add to cart Please log in.
Data Source Data ID
PubChem 7592429 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.537725  H Acceptors
H Donor LogD (pH = 5.5) 4.16627 
LogD (pH = 7.4) 4.136334  Log P 4.1666646 
Molar Refractivity 89.3676 cm3 Polarizability 34.10992 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-46-20/21/22-48/20/22-52/53-62-68/20/21/22 expand Show data source
Safety Statements
53-36/37-45-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H319-H340-H350-H361f-H371-H373-H412 expand Show data source
GHS Precautionary statements
P201-P260-P273-P281-P305 + P351 + P338-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
rat ... Ar(24208) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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