Treprostinil diethanolamine

CAT: 0127-BUP05015-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05015-01Size:5 mg

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CAS Number

830354-48-8

Synonyms

UT-15C

Purity

=98%

Smiles

N(CCO)CCO.C(C[C@H](CCCCC)O)[C@@H]1[C@@]2([C@@](CC=3C(C2)=CC=CC3OCC(O)=O)(C[C@H]1O)[H])[H]

Chemical Information

Treprostinil Diolamine

See also: Treprostinil (has active moiety).

CAS Number	830354-48-8
PubChem CID	11179459
IUPAC Name	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]acetic acid;2-(2-hydroxyethylamino)ethanol
Molecular Formula	C27H45NO7
Molecular Weight	495.6
Topological Polar Surface Area	139
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Heavy Atom Count	35
Formal Charge	0
Complexity	524

SMILES

CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O.C(CO)NCCO

InChI

InChI=1S/C23H34O5.C4H11NO2/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;6-3-1-5-2-4-7/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);5-7H,1-4H2/t16-,17-,18+,19-,21+;/m0./s1

InChIKey

RHWRWEUCEXUUAV-ZSESPEEFSA-N

Chemical Structure

2D Structure

CAS: 830354-48-8

CID: 11179459

Formula: C27H45NO7

MW: 495.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	495.6
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Exact Mass	495.31960277
Monoisotopic Mass	495.31960277
Topological Polar Surface Area	139 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	524
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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HY-B0813-01	Treprostinil (diethanolamine)
GTR19243914-01	Treprostinil diethanolamine
HY-B0813R	Treprostinil (diethanolamine) (Standard)
TRC-T719545-10MG	Treprostinil Diethanolamine (RS)
40400060-2	Diethanolamine

Treprostinil diethanolamine

Chemical Information

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