4-Methylestrone - CAS 68969-90-4

Catalog:	BB076003
Product Name:	4-Methylestrone
CAS:	68969-90-4
Synonyms:	3-Hydroxy-4-methylestra-1,3,5(10)-trien-17-one

Technical Data

IUPAC Name:	(8R,9S,13S,14S)-3-hydroxy-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Description:	4-Methylestrone is an intermediate in the synthesis of 4-substituted estrone and estradiol derivatives with inhibitory activities towards steroid sulfatase as a target for therapeutic intervention of treating breast cancer.
Molecular Weight:	284.39
Molecular Formula:	C19H24O2
Canonical SMILES:	CC1=C(C=CC2=C1CCC3C2CCC4(C3CCC4=O)C)O
InChI:	InChI=1S/C19H24O2/c1-11-12-3-4-15-14(13(12)5-7-17(11)20)9-10-19(2)16(15)6-8-18(19)21/h5,7,14-16,20H,3-4,6,8-10H2,1-2H3/t14-,15-,16+,19+/m1/s1
InChI Key:	ZHKWXIUEKZTDQH-JEWRLFTDSA-N
Melting Point:	>126°C (dec.)
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly)
Appearance:	Light Beige Solid
Storage:	Refrigerator
References:	Numazawa, M., et al. J. Steroid. Biochem. Molec. Biol., 96, 51 (2005).

Complexity:	445
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	4
Defined Bond Stereocenter Count:	0
Exact Mass:	284.177630004
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	284.177630004
Rotatable Bond Count:	0
Topological Polar Surface Area:	37.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5