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1035-77-4 molecular structure
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(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-ol

ChemBase ID: 153525
Molecular Formular: C19H26O2
Molecular Mass: 286.40854
Monoisotopic Mass: 286.19328007
SMILES and InChIs

SMILES:
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OC
Canonical SMILES:
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
InChI:
InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1
InChIKey:
ULAADVBNYHGIBP-GFEQUFNTSA-N

Cite this record

CBID:153525 http://www.chembase.cn/molecule-153525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-ol
(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ol
IUPAC Traditional name
(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-ol
(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ol
Synonyms
Estradiol-3-methyl-ether
1,3,5(10)-Estratriene-3,17β-diol 3-methyl ether
17β-Hydroxy-3-methoxy-1,3,5(10)-estratriene
β-Estradiol 3-methyl ether
CAS Number
1035-77-4
EC Number
213-858-8
PubChem SID
162247664
PubChem CID
246206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 246206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.377693  H Acceptors
H Donor LogD (pH = 5.5) 3.8913953 
LogD (pH = 7.4) 3.8913953  Log P 3.8913953 
Molar Refractivity 84.387 cm3 Polarizability 33.226345 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
RTECS
KG7732000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
22-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Mechanism of Action
Estrogen expand Show data source
Application(s)
Estrogen expand Show data source
Empirical Formula (Hill Notation)
C19H26O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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