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Details

Stereochemistry ACHIRAL
Molecular Formula C45H48ClN7O8S
Molecular Weight 882.423
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-(7-(4-CHLOROPHENYL)-9,9-DIMETHYL-1,3,4,6,8,10,10A,11A-OCTAHYDROPYRAZINO(2,1-B)(1,3)BENZOXAZIN-2-YL)-N-(3-NITRO-4-(TETRAHYDROPYRAN-4-YLMETHYLAMINO)PHENYL)SULFONYL-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZAMIDE

SMILES

CC1(C)CC2OC3CN(CCN3CC2=C(C1)C4=CC=C(Cl)C=C4)C5=CC=C(C(=O)NS(=O)(=O)C6=CC=C(NCC7CCOCC7)C(=C6)[N+]([O-])=O)C(OC8=CN=C9NC=CC9=C8)=C5

InChI

InChIKey=YOPHZZVJJKWTNO-UHFFFAOYSA-N
InChI=1S/C45H48ClN7O8S/c1-45(2)22-36(29-3-5-31(46)6-4-29)37-26-52-16-15-51(27-42(52)61-41(37)23-45)32-7-9-35(40(20-32)60-33-19-30-11-14-47-43(30)49-25-33)44(54)50-62(57,58)34-8-10-38(39(21-34)53(55)56)48-24-28-12-17-59-18-13-28/h3-11,14,19-21,25,28,41-42,48H,12-13,15-18,22-24,26-27H2,1-2H3,(H,47,49)(H,50,54)

HIDE SMILES / InChI

Molecular Formula C45H48ClN7O8S
Molecular Weight 882.423
Charge 0
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 0 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 13:58:55 UTC 2023
Edited
by admin
on Sat Dec 16 13:58:55 UTC 2023
Record UNII
J0M3UN1DX0
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-(7-(4-CHLOROPHENYL)-9,9-DIMETHYL-1,3,4,6,8,10,10A,11A-OCTAHYDROPYRAZINO(2,1-B)(1,3)BENZOXAZIN-2-YL)-N-(3-NITRO-4-(TETRAHYDROPYRAN-4-YLMETHYLAMINO)PHENYL)SULFONYL-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZAMIDE
Systematic Name English
VENETOCLAX METABOLITE M27
Common Name English
VENETOCLAX METABOLITE M-27
Common Name English
BENZAMIDE, 4-(7-(4-CHLOROPHENYL)-1,3,4,8,9,10,10A,11A-OCTAHYDRO-9,9-DIMETHYL-2H,6H-PYRAZINO(2,1-B)(1,3)BENZOXAZIN-2-YL)-N-((3-NITRO-4-(((TETRAHYDRO-2H-PYRAN-4-YL)METHYL)AMINO)PHENYL)SULFONYL)-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)-
Systematic Name English
Code System Code Type Description
PUBCHEM
129896917
Created by admin on Sat Dec 16 13:58:55 UTC 2023 , Edited by admin on Sat Dec 16 13:58:55 UTC 2023
PRIMARY
FDA UNII
J0M3UN1DX0
Created by admin on Sat Dec 16 13:58:55 UTC 2023 , Edited by admin on Sat Dec 16 13:58:55 UTC 2023
PRIMARY
CAS
2097938-69-5
Created by admin on Sat Dec 16 13:58:55 UTC 2023 , Edited by admin on Sat Dec 16 13:58:55 UTC 2023
PRIMARY
EPA CompTox
DTXSID90109809
Created by admin on Sat Dec 16 13:58:55 UTC 2023 , Edited by admin on Sat Dec 16 13:58:55 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE INACTIVE
MAJOR
FECAL; PLASMA