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5976-61-4 molecular structure
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15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,6,14-triol

ChemBase ID: 104856
Molecular Formular: C18H24O3
Molecular Mass: 288.38136
Monoisotopic Mass: 288.17254463
SMILES and InChIs

SMILES:
CC12CCC3C(CCc4c3ccc(O)c4O)C1CCC2O
Canonical SMILES:
OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2O)O
InChI:
InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3
InChIKey:
QOZFCKXEVSGWGS-UHFFFAOYSA-N

Cite this record

CBID:104856 http://www.chembase.cn/molecule-104856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,6,14-triol
IUPAC Traditional name
15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,6,14-triol
Synonyms
1,3,5[10]-Estratriene-3,4,17 β-triol
3,4,17 β-Trihydroxy-1,3,5[10]-estratriene
4-HYDROXYESTRADIOL
CAS Number
5976-61-4
PubChem SID
162093069
PubChem CID
1743

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02157437 external link Add to cart Please log in.
Data Source Data ID
PubChem 1743 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.694773  H Acceptors
H Donor LogD (pH = 5.5) 3.4419084 
LogD (pH = 7.4) 3.439752  Log P 3.441936 
Molar Refractivity 81.8856 cm3 Polarizability 31.912842 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
250-252°C expand Show data source
Storage Condition
0°C, Protect from light, Avoid excess heat expand Show data source
RTECS
KG7676000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02157437 external link
(1,3,5[10]-Estratriene-3,4,17β-triol; 3,4,17β-Trihydroxy-1,3,5[10]-estratriene)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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