(2S,3S,4S,5R,6S)-6-(((5S,6S,9R)-6-(2,3-DIFLUOROPHENYL)-9-HYDROXY-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA(B)PYRIDIN-5-YL)CARBAMOYLOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H24F2N2O9
Molecular Weight	510.4415
Optical Activity	UNSPECIFIED
Defined Stereocenters	8 / 8
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (2S,3S,4S,5R,6S)-6-(((5S,6S,9R)-6-(2,3-DIFLUOROPHENYL)-9-HYDROXY-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA(B)PYRIDIN-5-YL)CARBAMOYLOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

Structure Search

SMILES

O[C@@H]1[C@@H](O)[C@H](OC(=O)N[C@H]2[C@@H](CC[C@@H](O)C3=C2C=CC=N3)C4=CC=CC(F)=C4F)O[C@@H]([C@H]1O)C(O)=O

InChI

InChIKey=YBHLYDLCPHLEFJ-DHYCUIMNSA-N

InChI=1S/C23H24F2N2O9/c24-12-5-1-3-9(14(12)25)10-6-7-13(28)16-11(4-2-8-26-16)15(10)27-23(34)36-22-19(31)17(29)18(30)20(35-22)21(32)33/h1-5,8,10,13,15,17-20,22,28-31H,6-7H2,(H,27,34)(H,32,33)/t10-,13+,15-,17-,18-,19+,20-,22-/m0/s1

HIDE SMILES / InChI

Approval Year

Name

Type

Language

(2S,3S,4S,5R,6S)-6-(((5S,6S,9R)-6-(2,3-DIFLUOROPHENYL)-9-HYDROXY-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA(B)PYRIDIN-5-YL)CARBAMOYLOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

Systematic Name

English

RIMEGEPANT METABOLITE M31

Common Name

English

Code System Code Type Description

FDA UNII

PE7B0Q417N

Created by admin on Sat Dec 16 16:36:25 GMT 2023 , Edited by admin on Sat Dec 16 16:36:25 GMT 2023

PRIMARY

PUBCHEM

154584833