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Details

Stereochemistry EPIMERIC
Molecular Formula C22H30N2O3.C4H4O4
Molecular Weight 486.5574
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 4
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 2-HYDROXYPROPYL 1-ISOPROPYL-6-METHYLERGOLINE-8.BETA.-CARBOXYLATE MALEATE

SMILES

OC(=O)\C=C/C(O)=O.CC(O)COC(=O)[C@@H]1C[C@H]2[C@@H](CC3=CN(C(C)C)C4=CC=CC2=C34)N(C)C1

InChI

InChIKey=LULOXHOIAKAESP-BSPDQKPESA-N
InChI=1S/C22H30N2O3.C4H4O4/c1-13(2)24-11-15-9-20-18(17-6-5-7-19(24)21(15)17)8-16(10-23(20)4)22(26)27-12-14(3)25;5-3(6)1-2-4(7)8/h5-7,11,13-14,16,18,20,25H,8-10,12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14?,16-,18-,20-;/m1./s1

HIDE SMILES / InChI

Molecular Formula C4H4O4
Molecular Weight 116.0722
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Molecular Formula C22H30N2O3
Molecular Weight 370.4852
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry
Defined Stereocenters 3 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Tue Oct 22 17:06:50 UTC 2019
Edited
by admin
on Tue Oct 22 17:06:50 UTC 2019
Record UNII
3CU0T4BPEK
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-HYDROXYPROPYL 1-ISOPROPYL-6-METHYLERGOLINE-8.BETA.-CARBOXYLATE MALEATE
Common Name English
ERGOLINE-8.BETA.-CARBOXYLIC ACID, 1-ISOPROPYL-6-METHYL-, 2-HYDROXYPROPYL ESTER, MALEATE (SALT)
Systematic Name English
4-ISOPROPYL-7-METHYL-9-(2-HYDROXYPROPOXYCARBONYL)-4,6,6.ALPHA.7.8,9,10,10.ALPHA.-OCTAHYDROINDOLO(4,3-FG)QUINOLINE MALEATE
Common Name English
ERGOLINE-8-CARBOXYLIC ACID, 6-METHYL-1-(1-METHYLETHYL)-, 2-HYDROXYPROPYL ESTER, (8.BETA.)-, (2Z)-2-BUTENEDIOATE (SALT)
Systematic Name English
Code System Code Type Description
PUBCHEM
119057583
Created by admin on Tue Oct 22 17:06:51 UTC 2019 , Edited by admin on Tue Oct 22 17:06:51 UTC 2019
PRIMARY
CAS
34338-32-4
Created by admin on Tue Oct 22 17:06:51 UTC 2019 , Edited by admin on Tue Oct 22 17:06:51 UTC 2019
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE