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Details

Stereochemistry ABSOLUTE
Molecular Formula C33H42BrN5O5
Molecular Weight 668.621
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-Bromo-12?-hydroxy-2?-[(1S)-1-methylpropyl]-5?-(2-methylpropyl)-ergotaman-3?,6?,18-trione, (5??)-

SMILES

CC[C@H](C)[C@@]5(NC(=O)[C@H]1CN(C)[C@@H]2CC3=C(Br)NC4=CC=CC(=C34)C2=C1)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](CC(C)C)N6C5=O

InChI

InChIKey=ASOWEWSDVNNGEA-OPKGICRQSA-N
InChI=1S/C33H42BrN5O5/c1-6-18(4)32(31(42)39-25(13-17(2)3)30(41)38-12-8-11-26(38)33(39,43)44-32)36-29(40)19-14-21-20-9-7-10-23-27(20)22(28(34)35-23)15-24(21)37(5)16-19/h7,9-10,14,17-19,24-26,35,43H,6,8,11-13,15-16H2,1-5H3,(H,36,40)/t18-,19+,24+,25-,26-,32+,33-/m0/s1

HIDE SMILES / InChI

Molecular Formula C33H42BrN5O5
Molecular Weight 668.621
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 Wed Apr 02 19:36:37 GMT 2025
Edited
by admin
on Wed Apr 02 19:36:37 GMT 2025
Record UNII
45SZD79V6U
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-Bromo-12?-hydroxy-2?-[(1S)-1-methylpropyl]-5?-(2-methylpropyl)-ergotaman-3?,6?,18-trione, (5??)-
Systematic Name English
Ergotaman-3?,6?,18-trione, 2-bromo-12?-hydroxy-2?-(1-methylpropyl)-5?-(2-methylpropyl)-, (5??)-
Preferred Name English
Ergotaman-3?,6?,18-trione, 2-bromo-12?-hydroxy-2?-[(1S)-1-methylpropyl]-5?-(2-methylpropyl)-, (5??)-
Systematic Name English
Ergotaman-3?,6?,18-trione, 2-bromo-12?-hydroxy-2?-[(1S)-1-methylpropyl]-5?-(2-methylpropyl)-, (5??)-
Systematic Name English
Code System Code Type Description
PUBCHEM
171390176
Created by admin on Wed Apr 02 19:36:37 GMT 2025 , Edited by admin on Wed Apr 02 19:36:37 GMT 2025
PRIMARY
FDA UNII
45SZD79V6U
Created by admin on Wed Apr 02 19:36:37 GMT 2025 , Edited by admin on Wed Apr 02 19:36:37 GMT 2025
PRIMARY
CAS
157135-99-4
Created by admin on Wed Apr 02 19:36:37 GMT 2025 , Edited by admin on Wed Apr 02 19:36:37 GMT 2025
NON-SPECIFIC STEREOCHEMISTRY
CAS
228086-91-7
Created by admin on Wed Apr 02 19:36:37 GMT 2025 , Edited by admin on Wed Apr 02 19:36:37 GMT 2025
PRIMARY