U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry UNKNOWN
Molecular Formula C35H41N5O6
Molecular Weight 627.7299
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 8'-HYDROXY-DIHYDROERGOCRISTINE

SMILES

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

InChI

InChIKey=QORNDGVFMWOSBU-IWYULNNPSA-N
InChI=1S/C35H41N5O6/c1-19(2)34(37-31(42)22-15-24-23-10-7-11-25-30(23)21(17-36-25)16-26(24)38(3)18-22)33(44)40-27(14-20-8-5-4-6-9-20)32(43)39-28(12-13-29(39)41)35(40,45)46-34/h4-11,17,19,22,24,26-29,36,41,45H,12-16,18H2,1-3H3,(H,37,42)/t22-,24-,26-,27+,28+,29?,34-,35+/m1/s1

HIDE SMILES / InChI

Molecular Formula C35H41N5O6
Molecular Weight 627.7299
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 10:07:40 UTC 2023
Edited
by admin
on Sat Dec 16 10:07:40 UTC 2023
Record UNII
P4G0O1T30U
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
8'-HYDROXY-DIHYDROERGOCRISTINE
Common Name English
ERGOTAMAN-3',6',18-TRIONE, 9,10-DIHYDRO-8',12'-DIHYDROXY-2'-(1-METHYLETHYL)-5'-(PHENYLMETHYL)-, (5'.ALPHA.,10.ALPHA.)-
Systematic Name English
8'-OH-DHEC
Common Name English
Code System Code Type Description
CAS
883718-08-9
Created by admin on Sat Dec 16 10:07:40 UTC 2023 , Edited by admin on Sat Dec 16 10:07:40 UTC 2023
PRIMARY
PUBCHEM
91800137
Created by admin on Sat Dec 16 10:07:40 UTC 2023 , Edited by admin on Sat Dec 16 10:07:40 UTC 2023
PRIMARY
FDA UNII
P4G0O1T30U
Created by admin on Sat Dec 16 10:07:40 UTC 2023 , Edited by admin on Sat Dec 16 10:07:40 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MAJOR
PLASMA