4- Methyl-[(3β) - 3- hydroxyandrost- 5- en- 17- ylidene] hydrazidebenzenesulfonic Acid - CAS 34988-34-6

Catalog:	BB060351
Product Name:	4- Methyl-[(3β) - 3- hydroxyandrost- 5- en- 17- ylidene] hydrazidebenzenesulfonic Acid
CAS:	34988-34-6
Synonyms:	NSC 132040;N'-((3S,8R,9S,10R,13S,14S,E)-3-Hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-17H-cyclopenta[a]phenanthren-17-ylidene)-4-methylbenzenesulfonohydrazide

Technical Data

IUPAC Name:	N-[(3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)amino]-4-methylbenzenesulfonamide
Description:	4- Methyl-[(3β) - 3- hydroxyandrost- 5- en- 17- ylidene] hydrazidebenzenesulfonic Acid is an intermediate in the synthesis of 5,16-Androstadien-3-ol (A653308), a useful analyte in the study of stir bar sorptive extraction- thermal desorption- capillary GC- MS applied to biological fluids.
Molecular Weight:	456.65
Molecular Formula:	C26H36N2O3S
Canonical SMILES:	CC1=CC=C(C=C1)S(=O)(=O)NN=C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C
InChI:	InChI=1S/C26H36N2O3S/c1-17-4-7-20(8-5-17)32(30,31)28-27-24-11-10-22-21-9-6-18-16-19(29)12-14-25(18,2)23(21)13-15-26(22,24)3/h4-8,19,21-23,28-29H,9-16H2,1-3H3
InChI Key:	BYJDUENKXSXEDR-UHFFFAOYSA-N
References:	Tienpont, B., et al. Anal. Bioanal. Chem., 373, 46 (2002).

Complexity:	899
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	456.24466419
Formal Charge:	0
Heavy Atom Count:	32
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	456.24466419
Rotatable Bond Count:	3
Topological Polar Surface Area:	87.1Å²
Undefined Atom Stereocenter Count:	6
Undefined Bond Stereocenter Count:	1
XLogP3:	4.7