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1423-97-8 molecular structure
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(11S,14S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8-pentaene-5,14-diol

ChemBase ID: 167579
Molecular Formular: C18H20O2
Molecular Mass: 268.3502
Monoisotopic Mass: 268.14632988
SMILES and InChIs

SMILES:
c1c(cc2c(c1)c1c(cc2)[C@H]2[C@](CC1)([C@H](CC2)O)C)O
Canonical SMILES:
Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CC[C@@H]2O)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/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17-,18-/m0/s1
InChIKey:
RYWZPRVUQHMJFF-BZSNNMDCSA-N

Cite this record

CBID:167579 http://www.chembase.cn/molecule-167579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(11S,14S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8-pentaene-5,14-diol
IUPAC Traditional name
(11S,14S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8-pentaene-5,14-diol
Synonyms
(17β)-Estra-1,3,5,7,9-pentaene-3,17-diol
Estra-1,3,5,7,9-pentaene-3,17β-diol
E 380
β-Dihydroequilenin
17β-Equilenol
17β-Dihydro Equilenin
CAS Number
1423-97-8
PubChem SID
162261712
PubChem CID
3032407

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D448960 external link Add to cart
PubChem 3032407 external link
Data Source Data ID Price
TRC
D448960 external link Add to cart Please log in.
Data Source Data ID
PubChem 3032407 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.785378  H Acceptors
H Donor LogD (pH = 5.5) 3.735506 
LogD (pH = 7.4) 3.7337546  Log P 3.7355285 
Molar Refractivity 79.8579 cm3 Polarizability 32.212566 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D448960 external link
The 17β-metabolite of Equilin (E592800).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Enmark, E., et al.: J. Clin. Endocrinol. Metab., 82, 4258 (1997)
  • • Wang, Z., et al.: J. Med. Chem., 43, 2419 (1997)
  • • Jiang, X., et al.: Steroids, 71, 334 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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