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132008-46-9 molecular structure
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(1S,10R,11S,14S,15S)-15-methyl-5-(oxiran-2-ylmethoxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ol

ChemBase ID: 131611
Molecular Formular: C21H28O3
Molecular Mass: 328.44522
Monoisotopic Mass: 328.20384476
SMILES and InChIs

SMILES:
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OCC1CO1
Canonical SMILES:
O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OCC1CO1
InChI:
InChI=1S/C21H28O3/c1-21-9-8-17-16-5-3-14(23-11-15-12-24-15)10-13(16)2-4-18(17)19(21)6-7-20(21)22/h3,5,10,15,17-20,22H,2,4,6-9,11-12H2,1H3/t15?,17-,18-,19+,20+,21+/m1/s1
InChIKey:
RBGCCCXOAAJQHS-GHBHFERXSA-N

Cite this record

CBID:131611 http://www.chembase.cn/molecule-131611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,14S,15S)-15-methyl-5-(oxiran-2-ylmethoxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ol
IUPAC Traditional name
(1S,10R,11S,14S,15S)-15-methyl-5-(oxiran-2-ylmethoxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ol
Synonyms
3-(2,3-Epoxypropoxy)-1,3,5(10)-estratrien-17β-ol
β-Estradiol 3-glycidyl ether
CAS Number
132008-46-9
PubChem SID
162225888
PubChem CID
14801340

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E7763 external link Add to cart Please log in.
Data Source Data ID
PubChem 14801340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.377693  H Acceptors
H Donor LogD (pH = 5.5) 3.732662 
LogD (pH = 7.4) 3.732662  Log P 3.732662 
Molar Refractivity 93.1317 cm3 Polarizability 36.865818 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-40 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332-H351 expand Show data source
GHS Precautionary statements
P280 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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E7763 external link
Application
Activated estradiol derivative useful for preparing estradiol conjugates.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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