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Details

Stereochemistry ABSOLUTE
Molecular Formula C25H30N2O7
Molecular Weight 470.5149
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NALDEMEDINE-CARBOXYLIC ACID

SMILES

[H][C@@]12OC3=C4C(C[C@@H]5N(CC6CC6)CC[C@@]14[C@@]5(O)CC(C(=O)NC(C)(C)C(O)=O)=C2O)=CC=C3O

InChI

InChIKey=ZYEKVIJVQGLNKU-UIBXUCIYSA-N
InChI=1S/C25H30N2O7/c1-23(2,22(31)32)26-21(30)14-10-25(33)16-9-13-5-6-15(28)19-17(13)24(25,20(34-19)18(14)29)7-8-27(16)11-12-3-4-12/h5-6,12,16,20,28-29,33H,3-4,7-11H2,1-2H3,(H,26,30)(H,31,32)/t16-,20-,24-,25+/m0/s1

HIDE SMILES / InChI

Molecular Formula C25H30N2O7
Molecular Weight 470.5149
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 13:55:52 GMT 2023
Edited
by admin
on Sat Dec 16 13:55:52 GMT 2023
Record UNII
MQS88P23Q4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NALDEMEDINE-CARBOXYLIC ACID
Common Name English
2-((4R,4AS,7AR,12BS)-3-(CYCLOPROPYLMETHYL)-4A,7,9-TRIHYDROXY-2,3,4,4A,5,7A-HEXAHYDRO-1H-4,12-METHANOBENZOFURO(3,2-E)ISOQUINOLINE-6-CARBOXAMIDO)-2-METHYLPROPANOIC ACID
Systematic Name English
ALANINE, N-(((5.ALPHA.)-17-(CYCLOPROPYLMETHYL)-6,7-DIDEHYDRO-4,5-EPOXY-3,6,14-TRIHYDROXYMORPHINAN-7-YL)CARBONYL)-2-METHYL-
Systematic Name English
Code System Code Type Description
CAS
916070-62-7
Created by admin on Sat Dec 16 13:55:53 GMT 2023 , Edited by admin on Sat Dec 16 13:55:53 GMT 2023
PRIMARY
PUBCHEM
57822053
Created by admin on Sat Dec 16 13:55:53 GMT 2023 , Edited by admin on Sat Dec 16 13:55:53 GMT 2023
PRIMARY
FDA UNII
MQS88P23Q4
Created by admin on Sat Dec 16 13:55:53 GMT 2023 , Edited by admin on Sat Dec 16 13:55:53 GMT 2023
PRIMARY
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