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Details

Stereochemistry EPIMERIC
Molecular Formula C33H37N5O6
Molecular Weight 599.6768
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 8'-HYDROXYDIHYDROERGOTAMINE

SMILES

[H][C@@]12CCC(O)N1C(=O)[C@H](CC3=CC=CC=C3)N4C(=O)[C@](C)(NC(=O)[C@H]5CN(C)[C@]6([H])CC7=CNC8=C7C(=CC=C8)[C@@]6([H])C5)O[C@@]24O

InChI

InChIKey=AHRNWGXNCFKOII-LPTLNLBGSA-N
InChI=1S/C33H37N5O6/c1-32(35-29(40)20-14-22-21-9-6-10-23-28(21)19(16-34-23)15-24(22)36(2)17-20)31(42)38-25(13-18-7-4-3-5-8-18)30(41)37-26(11-12-27(37)39)33(38,43)44-32/h3-10,16,20,22,24-27,34,39,43H,11-15,17H2,1-2H3,(H,35,40)/t20-,22-,24-,25+,26+,27?,32-,33+/m1/s1

HIDE SMILES / InChI

Molecular Formula C33H37N5O6
Molecular Weight 599.6768
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 7 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 08:44:01 GMT 2023
Edited
by admin
on Sat Dec 16 08:44:01 GMT 2023
Record UNII
2T3XF8853Y
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
8'-HYDROXYDIHYDROERGOTAMINE
Common Name English
ERGOTAMAN-3',6',18-TRIONE, 9,10-DIHYDRO-8',12'-DIHYDROXY-2'-METHYL-5'-(PHENYLMETHYL)-, (5'.ALPHA.,10.ALPHA.)-
Systematic Name English
Code System Code Type Description
CAS
90650-44-5
Created by admin on Sat Dec 16 08:44:02 GMT 2023 , Edited by admin on Sat Dec 16 08:44:02 GMT 2023
PRIMARY
EPA CompTox
DTXSID60920250
Created by admin on Sat Dec 16 08:44:02 GMT 2023 , Edited by admin on Sat Dec 16 08:44:02 GMT 2023
PRIMARY
PUBCHEM
146217
Created by admin on Sat Dec 16 08:44:02 GMT 2023 , Edited by admin on Sat Dec 16 08:44:02 GMT 2023
PRIMARY
FDA UNII
2T3XF8853Y
Created by admin on Sat Dec 16 08:44:02 GMT 2023 , Edited by admin on Sat Dec 16 08:44:02 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE ACTIVE
MAJOR
PLASMA