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Details

Stereochemistry ABSOLUTE
Molecular Formula C43H55NO9
Molecular Weight 729.8997
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of S-0139 FREE ACID

SMILES

CC1(C)CC[C@@]2(CC[C@]3(COC(=O)/C(/[H])=C(\[H])/c4cc(ccc4NC(=O)/C(/[H])=C(\[H])/C(=O)O)O)C(=CC[C@]5([H])[C@@]6(C)CCC(=O)C(C)(C)[C@]6([H])CC[C@]53C)[C@]2([H])C1)C(=O)O

InChI

InChIKey=NZCHLXQRTYIWRL-QZDAZFERSA-N
InChI=1S/C43H55NO9/c1-38(2)19-20-42(37(51)52)21-22-43(25-53-36(50)14-7-26-23-27(45)8-10-30(26)44-34(47)12-13-35(48)49)28(29(42)24-38)9-11-32-40(5)17-16-33(46)39(3,4)31(40)15-18-41(32,43)6/h7-10,12-14,23,29,31-32,45H,11,15-22,24-25H2,1-6H3,(H,44,47)(H,48,49)(H,51,52)/b13-12+,14-7+/t29-,31-,32+,40-,41+,42-,43-/m0/s1

HIDE SMILES / InChI

Molecular Formula C43H56NO9
Molecular Weight 730.9077
Charge 1
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 2
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 06:57:59 UTC 2021
Edited
by admin
on Sat Jun 26 06:57:59 UTC 2021
Record UNII
3NZ34T0RCS
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
S-0139 FREE ACID
Code English
SB-737004 FREE ACID
Code English
OLEAN-12-EN-28-OIC ACID, 27-(((2E)-3-(2-(((2E)-3-CARBOXY-1-OXO-2-PROPEN-1-YL)AMINO)-5-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-3-OXO-
Common Name English
S 0139 FREE ACID
Code English
OLEAN-12-EN-28-OIC ACID, 27-((3-(2-((3-CARBOXY-1-OXO-2-PROPENYL)AMINO)-5-HYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-3-OXO-, (E,E)-
Systematic Name English
Code System Code Type Description
PUBCHEM
11262669
Created by admin on Sat Jun 26 06:57:59 UTC 2021 , Edited by admin on Sat Jun 26 06:57:59 UTC 2021
PRIMARY
FDA UNII
3NZ34T0RCS
Created by admin on Sat Jun 26 06:57:59 UTC 2021 , Edited by admin on Sat Jun 26 06:57:59 UTC 2021
PRIMARY
CAS
162059-95-2
Created by admin on Sat Jun 26 06:57:59 UTC 2021 , Edited by admin on Sat Jun 26 06:57:59 UTC 2021
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
SALT/SOLVATE -> PARENT
Related Record Type Details
ACTIVE MOIETY