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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H43N5O5.C2H6O3S
Molecular Weight 687.847
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DIHYDRO-.BETA.-ERGOCRYPTINE ESILATE

SMILES

CCS(O)(=O)=O.CC[C@H](C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](CC5=CNC6=C5C4=CC=C6)N(C)C3)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C

InChI

InChIKey=CHLMORKGNCKSBW-ILSKZLILSA-N
InChI=1S/C32H43N5O5.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/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);2H2,1H3,(H,3,4,5)/t18-,20+,22+,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 C32H43N5O5
Molecular Weight 577.7143
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 21:42:57 GMT 2025
Edited
by admin
on Mon Mar 31 21:42:57 GMT 2025
Record UNII
9WR8J0AQ4R
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DIHYDRO-.BETA.-ERGOCRYPTINE ESILATE
Common Name English
DIHYDRO-.BETA.-ERGOCRYPTINE ESYLATE
Preferred Name English
Code System Code Type Description
PUBCHEM
90478879
Created by admin on Mon Mar 31 21:42:57 GMT 2025 , Edited by admin on Mon Mar 31 21:42:57 GMT 2025
PRIMARY
FDA UNII
9WR8J0AQ4R
Created by admin on Mon Mar 31 21:42:57 GMT 2025 , Edited by admin on Mon Mar 31 21:42:57 GMT 2025
PRIMARY