(2S,3S,4S,5R,6R)-6-(((5S)-1-(5-CHLORO-1,3-BENZOXAZOL-2-YL)-4-(5-METHYL-2-(TRIAZOL-2-YL)BENZOYL)-1,4-DIAZEPAN-5-YL)METHOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H31ClN6O9
Molecular Weight	643.044
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (2S,3S,4S,5R,6R)-6-(((5S)-1-(5-CHLORO-1,3-BENZOXAZOL-2-YL)-4-(5-METHYL-2-(TRIAZOL-2-YL)BENZOYL)-1,4-DIAZEPAN-5-YL)METHOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

Structure Search

SMILES

CC1=CC(C(=O)N2CCN(CC[C@H]2CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C4=NC5=C(O4)C=CC(Cl)=C5)=C(C=C1)N6N=CC=N6

InChI

InChIKey=ANRMLQUXTPHAEW-QAHRJNDASA-N

InChI=1S/C29H31ClN6O9/c1-15-2-4-20(36-31-7-8-32-36)18(12-15)26(40)35-11-10-34(29-33-19-13-16(30)3-5-21(19)44-29)9-6-17(35)14-43-28-24(39)22(37)23(38)25(45-28)27(41)42/h2-5,7-8,12-13,17,22-25,28,37-39H,6,9-11,14H2,1H3,(H,41,42)/t17-,22-,23-,24+,25-,28+/m0/s1

HIDE SMILES / InChI

Approval Year

Name

Type

Language

(2S,3S,4S,5R,6R)-6-(((5S)-1-(5-CHLORO-1,3-BENZOXAZOL-2-YL)-4-(5-METHYL-2-(TRIAZOL-2-YL)BENZOYL)-1,4-DIAZEPAN-5-YL)METHOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

Systematic Name

English

SUVOREXANT METABOLITE M12

Common Name

English

Code System Code Type Description

FDA UNII

63UD4J2NG8

Created by admin on Sat Dec 16 18:34:56 GMT 2023 , Edited by admin on Sat Dec 16 18:34:56 GMT 2023

PRIMARY

PUBCHEM

156613649