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Details

Stereochemistry ABSOLUTE
Molecular Formula 4C33H37N5O5.C4H6O6
Molecular Weight 2484.7964
Optical Activity UNSPECIFIED
Defined Stereocenters 30 / 30
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DIHYDROERGOTAMINE TARTRATE

SMILES

O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@@]12CCCN1C(=O)[C@H](CC3=CC=CC=C3)N4C(=O)[C@](C)(NC(=O)[C@H]5CN(C)[C@]6([H])CC7=CNC8=CC=CC(=C78)[C@@]6([H])C5)O[C@@]24O.[H][C@@]9%10CCCN9C(=O)[C@H](CC%11=CC=CC=C%11)N%12C(=O)[C@](C)(NC(=O)[C@H]%13CN(C)[C@]%14([H])CC%15=CNC%16=CC=CC(=C%15%16)[C@@]%14([H])C%13)O[C@@]%10%12O.[H][C@@]%17%18CCCN%17C(=O)[C@H](CC%19=CC=CC=C%19)N%20C(=O)[C@](C)(NC(=O)[C@H]%21CN(C)[C@]%22([H])CC%23=CNC%24=CC=CC(=C%23%24)[C@@]%22([H])C%21)O[C@@]%18%20O.[H][C@@]%25%26CCCN%25C(=O)[C@H](CC%27=CC=CC=C%27)N%28C(=O)[C@](C)(NC(=O)[C@H]%29CN(C)[C@]%30([H])CC%31=CNC%32=CC=CC(=C%31%32)[C@@]%30([H])C%29)O[C@@]%26%28O

InChI

InChIKey=FXDJFTCVYTUARH-YZPGULDNSA-N
InChI=1S/4C33H37N5O5.C4H6O6/c4*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h4*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t4*21-,23-,25-,26+,27+,32-,33+;1-,2-/m11111/s1

HIDE SMILES / InChI

Molecular Formula C33H37N5O5
Molecular Weight 583.6774
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C4H6O6
Molecular Weight 150.0868
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 18:37:34 UTC 2023
Edited
by admin
on Fri Dec 15 18:37:34 UTC 2023
Record UNII
76F2R89O7X
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DIHYDROERGOTAMINE TARTRATE
WHO-DD  
Common Name English
Dihydroergotamine tartrate [WHO-DD]
Common Name English
Code System Code Type Description
FDA UNII
76F2R89O7X
Created by admin on Fri Dec 15 18:37:34 UTC 2023 , Edited by admin on Fri Dec 15 18:37:34 UTC 2023
PRIMARY
CAS
5989-77-5
Created by admin on Fri Dec 15 18:37:34 UTC 2023 , Edited by admin on Fri Dec 15 18:37:34 UTC 2023
PRIMARY
RXCUI
236680
Created by admin on Fri Dec 15 18:37:34 UTC 2023 , Edited by admin on Fri Dec 15 18:37:34 UTC 2023
PRIMARY RxNorm
SMS_ID
100000087507
Created by admin on Fri Dec 15 18:37:34 UTC 2023 , Edited by admin on Fri Dec 15 18:37:34 UTC 2023
PRIMARY
EVMPD
SUB01719MIG
Created by admin on Fri Dec 15 18:37:34 UTC 2023 , Edited by admin on Fri Dec 15 18:37:34 UTC 2023
PRIMARY
EPA CompTox
DTXSID30859427
Created by admin on Fri Dec 15 18:37:34 UTC 2023 , Edited by admin on Fri Dec 15 18:37:34 UTC 2023
PRIMARY
DRUG BANK
DBSALT001066
Created by admin on Fri Dec 15 18:37:34 UTC 2023 , Edited by admin on Fri Dec 15 18:37:34 UTC 2023
PRIMARY
PUBCHEM
76963764
Created by admin on Fri Dec 15 18:37:34 UTC 2023 , Edited by admin on Fri Dec 15 18:37:34 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
PARENT -> SALT/SOLVATE