(1R,2R,3aS,9aS)-1-[(S)-3-Hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalene-2,5-diol - CAS 101692-02-8

Name: (1R,2R,3aS,9aS)-1-[(S)-3-Hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalene-2,5-diol
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB000609
Product Name:	(1R,2R,3aS,9aS)-1-[(S)-3-Hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalene-2,5-diol
CAS:	101692-02-8
Synonyms:	(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol; (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol

Technical Data

Patents

Computed Properties

IUPAC Name:	(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol
Description:	(1R,2R,3aS,9aS)-1-[(S)-3-Hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalene-2,5-diol (CAS# 101692-02-8) is an impurity in the synthesis of Treprostinil (T719500), Synthetic analog of Prostacyclin (P839060). Antihypertensive. Treprostinil, marketed under the trade name Remodulin is a medication used to treat pulmonary arterial hypertension (PAH).
Molecular Weight:	332.48
Molecular Formula:	C21H32O3
Canonical SMILES:	CCCCCC(CCC1C(CC2C1CC3=C(C2)C(=CC=C3)O)O)O
InChI:	InChI=1S/C21H32O3/c1-2-3-4-7-16(22)9-10-17-18-11-14-6-5-8-20(23)19(14)12-15(18)13-21(17)24/h5-6,8,15-18,21-24H,2-4,7,9-13H2,1H3/t15-,16-,17+,18-,21+/m0/s1
InChI Key:	UTGPMEMKMRVGNE-HUTLKBDOSA-N
LogP:	3.82540

Publication Number	Title	Priority Date
US-10787416-B1	Crystals of intermediate for benzindene prostaglandins and methods for preparation thereof	20200507
US-2021054009-A1	Treprostinil prodrugs	20190823
WO-2021041320-A1	Treprostinil prodrugs	20190823
US-2018153847-A1	Treprostinil prodrugs	20160926
WO-2018058124-A1	Treprostinil prodrugs	20160926

Complexity:	385
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	5
Defined Bond Stereocenter Count:	0
Exact Mass:	332.23514488
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	332.23514488
Rotatable Bond Count:	7
Topological Polar Surface Area:	60.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.6

(1R,2R,3aS,9aS)-1-[(S)-3-Hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalene-2,5-diol - CAS 101692-02-8

Technical Data

Patents

Computed Properties

Related Products