CAS 13209-45-5 | Estra-4,6-diene-3,17-dione | CAS Number 13209-45-5

200,000+ products from a single source!

sales@angenechem.com

Product Categories

Home > Other Building Blocks > 13209-45-5

13209-45-5 | Estra-4,6-diene-3,17-dione

CAS No: 13209-45-5 Catalog No: AG001071 MDL No:

Product Description

Catalog Number:

AG001071

Chemical Name:

Estra-4,6-diene-3,17-dione

CAS Number:

13209-45-5

Molecular Formula:

C18H22O2

Molecular Weight:

270.3661

IUPAC Name:

(8R,9S,10R,13S,14S)-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

InChI:

InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,10,13-16H,3,5-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1

InChI Key:

GKSFRYHLOMZMFQ-QXUSFIETSA-N

SMILES:

O=C1CC[C@H]2C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C

Properties

Complexity:

542

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

270.162g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

270.372g/mol

Monoisotopic Mass:

270.162g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

34.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.2

Literature

Title	Journal
Studies related to the origin of C18 neutral steroids isolated from extracts of urine from the male horse: the identification of urinary 19-oic acids and their decarboxylation to produce estr-4-en-17beta-ol-3-one (19-nortestosterone) and estr-4-ene-3,17-dione (19-norandrost-4-ene-3,17-dione) during sample processing.	Analytica chimica acta 20070314