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113680-55-0 molecular structure
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(1S,10R,11S,14S,15S)-5,14-bis(methoxymethoxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene

ChemBase ID: 162357
Molecular Formular: C22H32O4
Molecular Mass: 360.48708
Monoisotopic Mass: 360.2300595
SMILES and InChIs

SMILES:
c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OCOC)C)OCOC
Canonical SMILES:
COCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OCOC)C
InChI:
InChI=1S/C22H32O4/c1-22-11-10-18-17-7-5-16(25-13-23-2)12-15(17)4-6-19(18)20(22)8-9-21(22)26-14-24-3/h5,7,12,18-21H,4,6,8-11,13-14H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1
InChIKey:
ORTXDSRJUDCFHC-AANPDWTMSA-N

Cite this record

CBID:162357 http://www.chembase.cn/molecule-162357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,14S,15S)-5,14-bis(methoxymethoxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene
IUPAC Traditional name
(1S,10R,11S,14S,15S)-5,14-bis(methoxymethoxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene
Synonyms
(17β)-3,17-Bis(methoxymethoxy)estra-1,3,5(10)-triene
3,17β-O-Bis(methoxymethyl)estradiol
CAS Number
113680-55-0
PubChem SID
162256492
PubChem CID
9928842

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B488750 external link Add to cart
PubChem 9928842 external link
Data Source Data ID Price
TRC
B488750 external link Add to cart Please log in.
Data Source Data ID
PubChem 9928842 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.660773  LogD (pH = 7.4) 4.660773 
Log P 4.660773  Molar Refractivity 100.8442 cm3
Polarizability 40.200558 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Pale Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B488750 external link
An analog of 2-Methoxyestradiol as antitumor agents.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Klauber, N., et al.: Cancer Res., 57, 81 (1997)
  • • Meng, L., et al.: Biochemistry, 37, 10488 (1997)
  • • Wang, Z., et al.: J. Med. Chem., 43, 2419 (1997)
  • • Mabjeesh, N., et al.: Cancer Cell, 3, 363 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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