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Details

Stereochemistry ABSOLUTE
Molecular Formula C33H37N5O7
Molecular Weight 615.6762
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 8'-HYDROXYDIHYDROERGOTAMINE RING-OPENED ACID

SMILES

CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=C3C2=CC=C4)C(=O)N[C@]5(C)O[C@@]6(O)[C@H](CCC(O)=O)NC(=O)[C@H](CC7=CC=CC=C7)N6C5=O

InChI

InChIKey=CXZPBEVCAUGOGC-JZPTXXQUSA-N
InChI=1S/C33H37N5O7/c1-32(36-29(41)20-14-22-21-9-6-10-23-28(21)19(16-34-23)15-24(22)37(2)17-20)31(43)38-25(13-18-7-4-3-5-8-18)30(42)35-26(11-12-27(39)40)33(38,44)45-32/h3-10,16,20,22,24-26,34,44H,11-15,17H2,1-2H3,(H,35,42)(H,36,41)(H,39,40)/t20-,22-,24-,25+,26+,32-,33+/m1/s1

HIDE SMILES / InChI

Molecular Formula C33H37N5O7
Molecular Weight 615.6762
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 12:58:52 GMT 2025
Edited
by admin
on Wed Apr 02 12:58:52 GMT 2025
Record UNII
BM3KC3UY3U
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
8'-HYDROXYDIHYDROERGOTAMINE RING-OPENED ACID
Common Name English
DIHYDRO ERGOTAMINE RING-OPENED ACID
Preferred Name English
7',8'-SECOERGOTAMAN-8'-OIC ACID, 9,10-DIHYDRO-12'-HYDROXY-2'-METHYL-3',6',18-TRIOXO-5'-(PHENYLMETHYL)-, (5'.ALPHA.,10.ALPHA.)-
Systematic Name English
Code System Code Type Description
PUBCHEM
71316200
Created by admin on Wed Apr 02 12:58:52 GMT 2025 , Edited by admin on Wed Apr 02 12:58:52 GMT 2025
PRIMARY
EPA CompTox
DTXSID30747658
Created by admin on Wed Apr 02 12:58:52 GMT 2025 , Edited by admin on Wed Apr 02 12:58:52 GMT 2025
PRIMARY
CAS
91653-37-1
Created by admin on Wed Apr 02 12:58:52 GMT 2025 , Edited by admin on Wed Apr 02 12:58:52 GMT 2025
PRIMARY
FDA UNII
BM3KC3UY3U
Created by admin on Wed Apr 02 12:58:52 GMT 2025 , Edited by admin on Wed Apr 02 12:58:52 GMT 2025
PRIMARY
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