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474-86-2 molecular structure
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5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5,9-tetraen-14-one

ChemBase ID: 104970
Molecular Formular: C18H20O2
Molecular Mass: 268.3502
Monoisotopic Mass: 268.14632988
SMILES and InChIs

SMILES:
CC12CCC3C(=CCc4c3ccc(O)c4)C1CCC2=O
Canonical SMILES:
Oc1ccc2c(c1)CC=C1C2CCC2(C1CCC2=O)C
InChI:
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3
InChIKey:
WKRLQDKEXYKHJB-UHFFFAOYSA-N

Cite this record

CBID:104970 http://www.chembase.cn/molecule-104970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5,9-tetraen-14-one
IUPAC Traditional name
5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5,9-tetraen-14-one
Synonyms
7-Dehydroestrone
1,3,5[10],7-Estratetraen-3-ol-17-one
3-Hydroxy-1,3,5[10],7-estratetraen-17-one
EQUILIN
CAS Number
474-86-2
EC Number
207-488-6
PubChem SID
162092059
PubChem CID
3247

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
02157931 external link Add to cart Please log in.
Data Source Data ID
PubChem 3247 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.414163  H Acceptors
H Donor LogD (pH = 5.5) 3.9033968 
LogD (pH = 7.4) 3.8992908  Log P 3.9034495 
Molar Refractivity 79.932396 cm3 Polarizability 30.675314 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
KG6650000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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