13-Ethyl-18,19-dinorpregn-5-en-20-yne-3β,17β-diol - CAS 19913-33-8

Catalog:	BB063304
Product Name:	13-Ethyl-18,19-dinorpregn-5-en-20-yne-3β,17β-diol
CAS:	19913-33-8
Synonyms:	13-Ethyl-18,19-dinor-17α-pregn-5-en-20-yne-3β,17-diol; Levonorgestrel 3beta-Hydroxy Delta-5 Impurity; (3S,8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

Technical Data

IUPAC Name:	(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-ethyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
Description:	An impurity of Levonorgestrel, an emergency contraceptive used to prevent pregnancy.
Molecular Weight:	314.46
Molecular Formula:	C21H30O2
Canonical SMILES:	C#CC1(O)CCC2C3CC=C4CC(O)CCC4C3CCC21CC
InChI:	InChI=1S/C21H30O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,5,15-19,22-23H,3,6-13H2,1H3/t15-,16-,17+,18+,19-,20-,21-/m0/s1
InChI Key:	QFVMDIUHGDBHAB-CZUPSRJTSA-N
Boiling Point:	454.8±45.0 °C at 760 mmHg
Purity:	≥95%
Density:	1.14±0.1 g/cm3
Appearance:	Beige solid
Storage:	Store at -20 °C

Complexity:	555
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	3
Defined Bond Stereocenter Count:	0
Exact Mass:	300.208930132
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	300.208930132
Rotatable Bond Count:	1
Topological Polar Surface Area:	40.5Å²
Undefined Atom Stereocenter Count:	4
Undefined Bond Stereocenter Count:	0
XLogP3:	3