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42422-68-4 molecular structure
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(3S,7S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one

ChemBase ID: 155318
Molecular Formular: C18H26O5
Molecular Mass: 322.39604
Monoisotopic Mass: 322.17802393
SMILES and InChIs

SMILES:
C[C@H]1CCC[C@H](CCCCCc2cc(cc(c2C(=O)O1)O)O)O
Canonical SMILES:
O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)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-JSGCOSHPSA-N

Cite this record

CBID:155318 http://www.chembase.cn/molecule-155318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,7S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one
IUPAC Traditional name
β-zearalanol
Synonyms
(3S,7S)-3,4,5,6,7,8,9,10,11,12-Decahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one
P 1560
Taleranol
β-Zearalanol
β-Zearanol
β-Zeranol
2,4-Dihydroxy-6-(6β,10-dihydroxyundecyl]benzoic acid μ-lactone
β-Zearalanol
CAS Number
42422-68-4
MDL Number
MFCD00151077
PubChem SID
162249456
24902165
PubChem CID
65434

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 65434 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.677322  H Acceptors
H Donor LogD (pH = 5.5) 4.4456 
LogD (pH = 7.4) 4.423684  Log P 4.4458866 
Molar Refractivity 88.251 cm3 Polarizability 34.207417 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
134-137°C expand Show data source
Storage Condition
Controlled Substance, -20°C Freezer expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
60-36/37/38 expand Show data source
Safety Statements
53-36/37/39-45 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
H315-H319-H335-H360 expand Show data source
GHS Precautionary statements
P201-P261-P305 + P351 + P338-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, 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
Drug Control
regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
rat ... Ar(24208) expand Show data source
Purity
~98% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C18H26O5 expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - Z346005 external link
Animal growth promotant. Anabolic. Controlled substance.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Baldwin, R.S., et al.: Regul. Toxicol. Pharmacol., 3, 9 (1983)
  • • Lemieux, P.G., et al.: J. Anim. Sci., 68, 1702 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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