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2208-12-0 molecular structure
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(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8-tetraen-14-one

ChemBase ID: 134325
Molecular Formular: C18H20O2
Molecular Mass: 268.3502
Monoisotopic Mass: 268.14632988
SMILES and InChIs

SMILES:
C[C@]12CC[C@@H]3c4ccc(cc4C=C[C@H]3[C@@H]1CCC2=O)O
Canonical SMILES:
Oc1ccc2c(c1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=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/h2-5,10,14-16,19H,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKey:
WTRRIQCGCGCMQA-CBZIJGRNSA-N

Cite this record

CBID:134325 http://www.chembase.cn/molecule-134325.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8-tetraen-14-one
IUPAC Traditional name
6-dehydroestrone
Synonyms
1,3,5(10),6-Estra-tetra-en-3-ol-17-one
3-Hydroxy-1,3,5(10),6-estra-tetra-en-17-one
6-Dehydroestrone
CAS Number
2208-12-0
MDL Number
MFCD00056393
PubChem SID
162228602
24893865
PubChem CID
102225

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D4383 external link Add to cart Please log in.
Data Source Data ID
PubChem 102225 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.668369  H Acceptors
H Donor LogD (pH = 5.5) 4.029778 
LogD (pH = 7.4) 4.027486  Log P 4.0298076 
Molar Refractivity 80.199 cm3 Polarizability 30.674019 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white to off-white powder expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 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
Purity
≥98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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