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1217-09-0 | Estra-1,3,5(10)-triene
CAS No: 1217-09-0 Catalog No: AG0015LP MDL No:
Product Description
Catalog Number:
AG0015LP
Chemical Name:
Estra-1,3,5(10)-triene
CAS Number:
1217-09-0
Molecular Formula:
C18H24
Molecular Weight:
240.3832
IUPAC Name:
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
InChI:
InChI=1S/C18H24/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h2-3,5-6,15-17H,4,7-12H2,1H3/t15-,16-,17+,18+/m1/s1
InChI Key:
HLCRYAZDZCJZFG-BDXSIMOUSA-N
SMILES:
C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)c1ccccc1CC2
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
240.188g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
240.39g/mol
Monoisotopic Mass:
240.188g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
Literature
| Title | Journal |
|---|---|
| Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods. | Journal of molecular graphics & modelling 20061101 |
| From ligand structure to biological activity: modified estratrienes and their estrogenic and antiestrogenic effects in MCF-7 cells. | Steroids 20040601 |
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