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

Details

Stereochemistry ABSOLUTE
Molecular Formula C33H37N5O7
Molecular Weight 615.6762
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 8'-HYDROXYDIHYDROERGOTAMINE RING-OPENED ACID

SMILES

[H][C@@]1(CCC(O)=O)NC(=O)[C@H](CC2=CC=CC=C2)N3C(=O)[C@](C)(NC(=O)[C@H]4CN(C)[C@]5([H])CC6=CNC7=C6C(=CC=C7)[C@@]5([H])C4)O[C@@]13O

InChI

InChIKey=CXZPBEVCAUGOGC-JZPTXXQUSA-N
InChI=1S/C33H37N5O7/c1-32(36-29(41)20-14-22-21-9-6-10-23-28(21)19(16-34-23)15-24(22)37(2)17-20)31(43)38-25(13-18-7-4-3-5-8-18)30(42)35-26(11-12-27(39)40)33(38,44)45-32/h3-10,16,20,22,24-26,34,44H,11-15,17H2,1-2H3,(H,35,42)(H,36,41)(H,39,40)/t20-,22-,24-,25+,26+,32-,33+/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
8'-HYDROXYDIHYDROERGOTAMINE RING-OPENED ACID
Common Name English
7',8'-SECOERGOTAMAN-8'-OIC ACID, 9,10-DIHYDRO-12'-HYDROXY-2'-METHYL-3',6',18-TRIOXO-5'-(PHENYLMETHYL)-, (5'.ALPHA.,10.ALPHA.)-
Systematic Name English
DIHYDRO ERGOTAMINE RING-OPENED ACID
Common Name English
Code System Code Type Description
PUBCHEM
71316200
Created by admin on Sat Dec 16 18:57:55 GMT 2023 , Edited by admin on Sat Dec 16 18:57:55 GMT 2023
PRIMARY
EPA CompTox
DTXSID30747658
Created by admin on Sat Dec 16 18:57:55 GMT 2023 , Edited by admin on Sat Dec 16 18:57:55 GMT 2023
PRIMARY
CAS
91653-37-1
Created by admin on Sat Dec 16 18:57:55 GMT 2023 , Edited by admin on Sat Dec 16 18:57:55 GMT 2023
PRIMARY
FDA UNII
BM3KC3UY3U
Created by admin on Sat Dec 16 18:57:55 GMT 2023 , Edited by admin on Sat Dec 16 18:57:55 GMT 2023
PRIMARY