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

Details

Stereochemistry ABSOLUTE
Molecular Formula C28H33N5O5
Molecular Weight 519.5921
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2'.BETA.-ISOPROPYLERGOPEPTINE

SMILES

[H][C@@]12CCCN1C(=O)CN3C(=O)[C@](NC(=O)[C@H]4CN(C)[C@]5([H])CC6=CNC7=C6C(=CC=C7)C5=C4)(O[C@@]23O)C(C)C

InChI

InChIKey=XLMJRFCCCWFQRE-SJRQCXNHSA-N
InChI=1S/C28H33N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,10,12,15,17,21-22,29,37H,5,8-9,11,13-14H2,1-3H3,(H,30,35)/t17-,21-,22+,27-,28+/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
2'.BETA.-ISOPROPYLERGOPEPTINE
Common Name English
ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-2'-(1-METHYLETHYL)-, (5'.ALPHA.)-
Systematic Name English
Code System Code Type Description
FDA UNII
13GR36R05G
Created by admin on Sat Dec 16 18:34:59 GMT 2023 , Edited by admin on Sat Dec 16 18:34:59 GMT 2023
PRIMARY
CAS
59630-30-7
Created by admin on Sat Dec 16 18:34:59 GMT 2023 , Edited by admin on Sat Dec 16 18:34:59 GMT 2023
PRIMARY
PUBCHEM
3084035
Created by admin on Sat Dec 16 18:34:59 GMT 2023 , Edited by admin on Sat Dec 16 18:34:59 GMT 2023
PRIMARY