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

Details

Stereochemistry ABSOLUTE
Molecular Formula C35H39N5O5
Molecular Weight 609.7147
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ERGOCRISTININE

SMILES

CC(C)[C@@]5(NC(=O)[C@@H]1CN(C)[C@@H]2CC3=CNC4=C3C(=CC=C4)C2=C1)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](CC8=CC=CC=C8)N6C5=O

InChI

InChIKey=HEFIYUQVAZFDEE-NASJTFDLSA-N
InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
ERGOCRISTINE 8.ALPHA.-ISOMER
MI  
Preferred Name English
ERGOCRISTININE
Common Name English
ERGOCRISTINE 8.ALPHA.-ISOMER [MI]
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID60862080
Created by admin on Mon Mar 31 19:56:06 GMT 2025 , Edited by admin on Mon Mar 31 19:56:06 GMT 2025
PRIMARY
ECHA (EC/EINECS)
208-119-1
Created by admin on Mon Mar 31 19:56:06 GMT 2025 , Edited by admin on Mon Mar 31 19:56:06 GMT 2025
PRIMARY
FDA UNII
LJ6FET17QU
Created by admin on Mon Mar 31 19:56:06 GMT 2025 , Edited by admin on Mon Mar 31 19:56:06 GMT 2025
PRIMARY
PUBCHEM
7067483
Created by admin on Mon Mar 31 19:56:06 GMT 2025 , Edited by admin on Mon Mar 31 19:56:06 GMT 2025
PRIMARY
MERCK INDEX
m4976
Created by admin on Mon Mar 31 19:56:06 GMT 2025 , Edited by admin on Mon Mar 31 19:56:06 GMT 2025
PRIMARY Merck Index
CAS
511-07-9
Created by admin on Mon Mar 31 19:56:06 GMT 2025 , Edited by admin on Mon Mar 31 19:56:06 GMT 2025
PRIMARY