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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H42O11
Molecular Weight 566.6372
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6S)-6-(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)ACETYL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC3=C(C2)C(OCC(=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=CC=C3

InChI

InChIKey=WGYOJYLHBMLVFP-JQRFPZFNSA-N
InChI=1S/C29H42O11/c1-2-3-4-7-17(30)9-10-18-19-11-15-6-5-8-22(20(15)12-16(19)13-21(18)31)38-14-23(32)39-29-26(35)24(33)25(34)27(40-29)28(36)37/h5-6,8,16-19,21,24-27,29-31,33-35H,2-4,7,9-14H2,1H3,(H,36,37)/t16-,17-,18+,19-,21+,24-,25-,26+,27-,29+/m0/s1

HIDE SMILES / InChI

Molecular Formula C29H42O11
Molecular Weight 566.6372
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:38:16 GMT 2023
Edited
by admin
on Sat Dec 16 15:38:16 GMT 2023
Record UNII
XWX4Q87RLB
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6S)-6-(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)ACETYL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
TREPROSTINIL METABOLITE HU5
Common Name English
Code System Code Type Description
PUBCHEM
155928864
Created by admin on Sat Dec 16 15:38:16 GMT 2023 , Edited by admin on Sat Dec 16 15:38:16 GMT 2023
PRIMARY
FDA UNII
XWX4Q87RLB
Created by admin on Sat Dec 16 15:38:16 GMT 2023 , Edited by admin on Sat Dec 16 15:38:16 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
URINE