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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

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]7CCC(O)N7C(=O)[C@H](CC8=CC=CC=C8)N6C5=O

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
MOL RATIO 1 MOL RATIO (average)
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 7 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
2T3XF8853Y
Record Status Validated (UNII)
Record Version