anti-6β-Hydroxy Norgestimate - CAS 108434-19-1

Catalog:	BB063642
Product Name:	anti-6β-Hydroxy Norgestimate
CAS:	108434-19-1
Synonyms:	18,19-Dinorpregn-4-en-20-yn-3-one, 17-(acetyloxy)-13-ethyl-6-hydroxy-, 3-oxime, (3E,6β,17α)-; (3E,6β,17α)-17-(Acetyloxy)-13-ethyl-6-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one, 3-oxime; (E)-6beta-Hydroxynorgestimate; (6R,8R,9S,10R,13S,14S,17R,E)-13-Ethyl-17-ethynyl-6-hydroxy-3-(hydroxyimino)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate

Technical Data

Related CAS:	108434-20-4 (3Z-isomer)
IUPAC Name:	[(3E,6R,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-6-hydroxy-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
Description:	An impurity of Norgestimate, which is an orally active, highly selective progesterone analogue used primarily in oral contraceptives and for the treatment of acne.
Molecular Weight:	385.50
Molecular Formula:	C23H31NO4
Canonical SMILES:	CC[C@]12CC[C@@H]3[C@H]4CC/C(=N\O)/C=C4[C@@H](C[C@H]3[C@@H]1CC[C@]2(C#C)OC(=O)C)O
InChI:	InChI=1S/C23H31NO4/c1-4-22-10-8-17-16-7-6-15(24-27)12-19(16)21(26)13-18(17)20(22)9-11-23(22,5-2)28-14(3)25/h2,12,16-18,20-21,26-27H,4,6-11,13H2,1,3H3/b24-15+/t16-,17-,18-,20+,21-,22+,23+/m1/s1
InChI Key:	TUBKSKQGEKSECB-HUIWCHIOSA-N
Boiling Point:	538.9±50.0 °C at 760 mmHg
Purity:	≥95%
Density:	1.28±0.1 g/cm3
Storage:	Store at -20 °C

Complexity:	777
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	7
Defined Bond Stereocenter Count:	1
Exact Mass:	385.22530847
Formal Charge:	0
Heavy Atom Count:	28
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	385.22530847
Rotatable Bond Count:	4
Topological Polar Surface Area:	79.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6