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Details

Stereochemistry ABSOLUTE
Molecular Formula C43H50F2N8O10
Molecular Weight 876.9015
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of POSACONAZOLE N-GLUCURONIDE

SMILES

CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(OC[C@@H]5CO[C@](CN6C=[N+](C=N6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C([O-])=O)(C5)C8=C(F)C=C(F)C=C8)C=C4

InChI

InChIKey=OMNLHWYFOPMQCO-KYMKPJGSSA-N
InChI=1S/C43H50F2N8O10/c1-3-35(26(2)54)53-42(60)52(24-47-53)31-7-5-29(6-8-31)48-14-16-49(17-15-48)30-9-11-32(12-10-30)61-20-27-19-43(62-21-27,33-13-4-28(44)18-34(33)45)22-51-25-50(23-46-51)40-38(57)36(55)37(56)39(63-40)41(58)59/h4-13,18,23-27,35-40,54-57H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,36-,37-,38+,39-,40+,43-/m0/s1

HIDE SMILES / InChI

Molecular Formula C43H50F2N8O10
Molecular Weight 876.9015
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 09:03:52 UTC 2023
Edited
by admin
on Sat Dec 16 09:03:52 UTC 2023
Record UNII
E2P944TS6D
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
POSACONAZOLE N-GLUCURONIDE
Common Name English
POSACONAZOLE GLUCURONIDE (4''-N TRIAZOLE RING)
Common Name English
(2S,3S,4S,5R,6R)-6-(1-(((2R,4R)-2-(2,4-DIFLUOROPHENYL)-4-((4-(4-(4-(1-((2S,3S)-2-HYDROXYPENTAN-3-YL)-5-OXO-1,5-DIHYDRO-4H-1,2,4-TRIAZOL-4-YL)PHENYL)PIPERAZIN-1-YL)PHENOXY)METHYL)TETRAHYDROFURAN-2-YL)METHYL)-1H-1,2,4-TRIAZOL-4-IUM-4-YL)-3,4,5-TRIHYDROXYTE
Systematic Name English
POSACONAZOLE (M9)
Common Name English
Code System Code Type Description
PUBCHEM
139024921
Created by admin on Sat Dec 16 09:03:52 UTC 2023 , Edited by admin on Sat Dec 16 09:03:52 UTC 2023
PRIMARY
FDA UNII
E2P944TS6D
Created by admin on Sat Dec 16 09:03:52 UTC 2023 , Edited by admin on Sat Dec 16 09:03:52 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MINOR
PLASMA; URINE