Treprostinil Diethanolamine (RS) - CAS 81845-98-9

Catalog:	BB057354
Product Name:	Treprostinil Diethanolamine (RS)
CAS:	81845-98-9
Synonyms:	Methyl 2-(((1R,2R,3aS,9aS)-2-hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl)oxy)acetate;Acetic acid, 3,3a,4,9,9a-hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]-2-[[(1R,2R,3aS,9aS)-2 Acetic Acid Methyl Ester;1H-Benz[f]indene Acetic Acid Deriv

Technical Data

IUPAC Name:	methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
Description:	Treprostinil Diethanolamine (RS) is an impurity of Treprostinil (T719500) which is a synthetic analog of Prostacyclin (P839060). Antihypertensive. Treprostinil (T719500), marketed under the trade name Remodulin is a medication used to treat pulmonary arterial hypertension (PAH).
Molecular Weight:	404.54
Molecular Formula:	C24H36O5
Canonical SMILES:	CCCCCC(CCC1C(CC2C1CC3=C(C2)C(=CC=C3)OCC(=O)OC)O)O
InChI:	InChI=1S/C24H36O5/c1-3-4-5-8-18(25)10-11-19-20-12-16-7-6-9-23(29-15-24(27)28-2)21(16)13-17(20)14-22(19)26/h6-7,9,17-20,22,25-26H,3-5,8,10-15H2,1-2H3/t17-,18-,19+,20-,22+/m0/s1
InChI Key:	AMLGYPBESXMWIK-SXFAUFNYSA-N
References:	Laliberte, K., et al. J. Cardiovasc. Pharmacol., 44, 209 (2004),.

Complexity:	510
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	5
Defined Bond Stereocenter Count:	0
Exact Mass:	404.25627424
Formal Charge:	0
Heavy Atom Count:	29
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	404.25627424
Rotatable Bond Count:	11
Topological Polar Surface Area:	76Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.8