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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H41N5O5.C2H6O3S
Molecular Weight 685.831
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-ERGOCRYPTINE ESYLATE

SMILES

CCS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@]([H])([C@@H](C)CC)N3C(=O)[C@](NC(=O)[C@H]4CN(C)[C@]5([H])CC6=CNC7=CC=CC(=C67)C5=C4)(O[C@@]23O)C(C)C

InChI

InChIKey=JYOIECDRSVVQJS-BVDBMUKSSA-N
InChI=1S/C32H41N5O5.C2H6O3S/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-2-6(3,4)5/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38);2H2,1H3,(H,3,4,5)/t18-,20+,24+,25-,27-,31+,32-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C2H6O3S
Molecular Weight 110.132
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C32H41N5O5
Molecular Weight 575.6984
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 09:09:00 GMT 2023
Edited
by admin
on Sat Dec 16 09:09:00 GMT 2023
Record UNII
Y96R02B3K4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.BETA.-ERGOCRYPTINE ESYLATE
Common Name English
ETHANESULFONIC ACID, COMPD. WITH (5'.BETA.)-12'-HYDROXY-2'-(1-METHYLETHYL)-5'-(2-METHYLPROPYL)ERGOTAMAN-3',6',18-TRIONE (1:1)
Systematic Name English
ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-2'-(1-METHYLETHYL)-5'-(2-METHYLPROPYL)-, (5'.BETA.)-, MONOETHANESULFONATE (SALT)
Systematic Name English
Code System Code Type Description
PUBCHEM
90479460
Created by admin on Sat Dec 16 09:09:00 GMT 2023 , Edited by admin on Sat Dec 16 09:09:00 GMT 2023
PRIMARY
FDA UNII
Y96R02B3K4
Created by admin on Sat Dec 16 09:09:00 GMT 2023 , Edited by admin on Sat Dec 16 09:09:00 GMT 2023
PRIMARY