(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

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

Structure Search

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

Approval Year

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