(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
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 |
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 |
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