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6639-99-2 molecular structure
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(11S,14R,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8-pentaene-5,14-diol

ChemBase ID: 167578
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-KSZLIROESA-N

Cite this record

CBID:167578 http://www.chembase.cn/molecule-167578.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(11S,14R,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8-pentaene-5,14-diol
IUPAC Traditional name
17α-dihydroequilenin
Synonyms
(17α)-Estra-1,3,5,7,9-pentaene-3,17-diol
Estra-1,3,5(10),6,8-pentaene-3,17α-diol
17α-Dihydroequilenin
Estra-1,3,5,7,9-pentaene-3,17α-diol
NSC 12171
α-Dihydroequilenin
17α-Dihydro Equilenin
CAS Number
6639-99-2
PubChem SID
162261711
PubChem CID
223998

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D448955 external link Add to cart
PubChem 223998 external link
Data Source Data ID Price
TRC
D448955 external link Add to cart Please log in.
Data Source Data ID
PubChem 223998 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 - D448955 external link
The 17α-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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