U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C34H36F3N5O5
Molecular Weight 651.6753
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of FLURDIHYDROERGOTAMINE

SMILES

[H][C@@]12CCCN1C(=O)[C@H](CC3=CC=CC=C3)N4C(=O)[C@](C)(NC(=O)[C@H]5CN(C)[C@]6([H])CC7=C(NC8=C7C(=CC=C8)[C@@]6([H])C5)C(F)(F)F)O[C@@]24O

InChI

InChIKey=FNVRIGFDIUORGI-XEMULFGESA-N
InChI=1S/C34H36F3N5O5/c1-32(31(45)42-25(14-18-8-4-3-5-9-18)30(44)41-13-7-12-26(41)34(42,46)47-32)39-29(43)19-15-21-20-10-6-11-23-27(20)22(16-24(21)40(2)17-19)28(38-23)33(35,36)37/h3-6,8-11,19,21,24-26,38,46H,7,12-17H2,1-2H3,(H,39,43)/t19-,21-,24-,25+,26+,32-,34+/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
FLURDIHYDROERGOTAMINE
INN  
INN  
Official Name English
flurdihydroergotamine [INN]
Common Name English
5'.ALPHA.-BENZYL-12'-HYDROXY-2'-METHYL-2-(TRIFLUOROMETHYL)- (10.ALPHA.)-9,10-DIHYDROERGOTAMAN-3',6',18-TRIONE
Systematic Name English
2-(TRIFLUOROMETHYL)DIHYDROERGOTAMINE
Common Name English
Code System Code Type Description
SMS_ID
100000174632
Created by admin on Sat Dec 16 07:56:00 GMT 2023 , Edited by admin on Sat Dec 16 07:56:00 GMT 2023
PRIMARY
INN
10212
Created by admin on Sat Dec 16 07:56:00 GMT 2023 , Edited by admin on Sat Dec 16 07:56:00 GMT 2023
PRIMARY
PUBCHEM
71476300
Created by admin on Sat Dec 16 07:56:00 GMT 2023 , Edited by admin on Sat Dec 16 07:56:00 GMT 2023
PRIMARY
FDA UNII
2UA31Z29H1
Created by admin on Sat Dec 16 07:56:00 GMT 2023 , Edited by admin on Sat Dec 16 07:56:00 GMT 2023
PRIMARY
NCI_THESAURUS
C166593
Created by admin on Sat Dec 16 07:56:00 GMT 2023 , Edited by admin on Sat Dec 16 07:56:00 GMT 2023
PRIMARY
CAS
1416417-27-0
Created by admin on Sat Dec 16 07:56:00 GMT 2023 , Edited by admin on Sat Dec 16 07:56:00 GMT 2023
PRIMARY