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15093-14-8 molecular structure
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(1S,10S,11S,14S,15S)-tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol

ChemBase ID: 175607
Molecular Formular: C17H22O2
Molecular Mass: 258.35538
Monoisotopic Mass: 258.16197994
SMILES and InChIs

SMILES:
c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@H](CC1)[C@H](CC2)O)O
Canonical SMILES:
O[C@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@H]2CCc2c1ccc(c2)O
InChI:
InChI=1S/C17H22O2/c18-11-2-4-12-10(9-11)1-3-14-13(12)5-6-16-15(14)7-8-17(16)19/h2,4,9,13-19H,1,3,5-8H2/t13-,14-,15+,16+,17+/m1/s1
InChIKey:
MSBFOZNDVHIKJM-NRKLIOEPSA-N

Cite this record

CBID:175607 http://www.chembase.cn/molecule-175607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10S,11S,14S,15S)-tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol
IUPAC Traditional name
(1S,10S,11S,14S,15S)-tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol
Synonyms
(17β)-Gona-1,3,5(10)-triene-3,17-diol
18,19-Dinorandrosta-1,3,5(10)-triene-3,17β-diol
Gona-1,3,5(10)-triene-3,17β-diol
17β,18-Norestradiol
18-Nor-17β-estradiol
CAS Number
15093-14-8
PubChem SID
164231517
PubChem CID
10978146

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N674800 external link Add to cart
PubChem 10978146 external link
Data Source Data ID Price
TRC
N674800 external link Add to cart Please log in.
Data Source Data ID
PubChem 10978146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.327149  H Acceptors
H Donor LogD (pH = 5.5) 3.3674939 
LogD (pH = 7.4) 3.36699  Log P 3.3675005 
Molar Refractivity 75.5066 cm3 Polarizability 29.466112 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 - N674800 external link
A novel Estradiol (E888000) intermediate as selectively active estrogens. The specificity of the estrogen-receptor in human breast carcinoma was determine by incubating the cytosol fraction with 17β-estradiol-3H alone or in the presence of other steroids.

REFERENCES

REFERENCES

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  • • Loke, K., et al.: J. Biochem., 71, 230 (1957)
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PATENTS

PATENTS

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INTERNET

INTERNET

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