NALDEMEDINE 6-O-.BETA.-D-GLUCURONIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C38H42N4O12
Molecular Weight	746.7597
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of NALDEMEDINE 6-O-.BETA.-D-GLUCURONIDE

Structure Search

SMILES

[H][C@@]12OC3=C(O)C=CC4=C3[C@@]15CCN(CC6CC6)[C@H](C4)[C@]5(O)CC(C(=O)NC(C)(C)C7=NC(=NO7)C8=CC=CC=C8)=C2O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)C(O)=O

InChI

InChIKey=KJNUIBPUPIRVSA-CHSZDOTMSA-N

InChI=1S/C38H42N4O12/c1-36(2,35-39-31(41-54-35)18-6-4-3-5-7-18)40-32(47)20-15-38(50)22-14-19-10-11-21(43)28-23(19)37(38,12-13-42(22)16-17-8-9-17)30(51-28)27(20)52-34-26(46)24(44)25(45)29(53-34)33(48)49/h3-7,10-11,17,22,24-26,29-30,34,43-46,50H,8-9,12-16H2,1-2H3,(H,40,47)(H,48,49)/t22-,24+,25+,26-,29+,30+,34-,37+,38-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C38H42N4O12
Molecular Weight	746.7597
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	9 / 9
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 13:44:16 UTC 2023` Edited by `admin` on `Sat Dec 16 13:44:16 UTC 2023`
Record UNII	LK97CY7UA6
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NALDEMEDINE 6-O-.BETA.-D-GLUCURONIDE

Common Name

English

RSC-297995 6-O-.BETA.-D-GLUCURONIDE

Code

English

RSC-297995-HHM4

Code

English

(2S,3S,4S,5R,6S)-6-(((4R,4AS,7AR,12BS)-3-(CYCLOPROPYLMETHYL)-4A,9-DIHYDROXY-6-((2-(3-PHENYL-1,2,4-OXADIAZOL-5-YL)PROPAN-2-YL)CARBAMOYL)-2,3,4,4A,5,7A-HEXAHYDRO-1H-4,12-METHANOBENZOFURO(3,2-E)ISOQUINOLIN-7-YL)OXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CAR

Systematic Name

English

NALDEMEDINE METABOLITE HHM4

Common Name

English

Code System Code Type Description

PUBCHEM

156613540

Created by admin on Sat Dec 16 13:44:17 UTC 2023 , Edited by admin on Sat Dec 16 13:44:17 UTC 2023

PRIMARY

FDA UNII

LK97CY7UA6

Created by admin on Sat Dec 16 13:44:17 UTC 2023 , Edited by admin on Sat Dec 16 13:44:17 UTC 2023

PRIMARY

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