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

Details

Stereochemistry ABSOLUTE
Molecular Formula C48H68Cl2O17
Molecular Weight 987.9511
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of OP-1118

SMILES

CC[C@@]1([H])/C(/[H])=C(\C)/[C@]([H])(C/C(/[H])=C(\[H])/C(/[H])=C(\CO[C@]2([H])[C@@]([H])([C@@]([H])([C@]([H])([C@]([H])(C)O2)OC(=O)c3c(CC)c(c(c(c3O)Cl)O)Cl)O)OC)/C(=O)O[C@@]([H])(C/C(/[H])=C(\C)/C(/[H])=C(\C)/[C@]1([H])O[C@@]4([H])[C@]([H])([C@]([H])([C@@]([H])(C(C)(C)O4)O)O)O)[C@@]([H])(C)O)O

InChI

InChIKey=MWZWKUKATWMWGS-FXYIDGSOSA-N
InChI=1S/C48H68Cl2O17/c1-11-27-20-23(4)30(52)16-14-13-15-28(21-62-47-42(61-10)39(57)41(26(7)63-47)65-45(60)32-29(12-2)33(49)36(54)34(50)35(32)53)44(59)64-31(25(6)51)18-17-22(3)19-24(5)40(27)66-46-38(56)37(55)43(58)48(8,9)67-46/h13-15,17,19-20,25-27,30-31,37-43,46-47,51-58H,11-12,16,18,21H2,1-10H3/b14-13+,22-17+,23-20+,24-19+,28-15+/t25-,26+,27+,30+,31+,37-,38+,39-,40+,41+,42-,43+,46-,47+/m1/s1

HIDE SMILES / InChI

Molecular Formula C48H68Cl2O17
Molecular Weight 987.9511
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 07:45:37 UTC 2021
Edited
by admin
on Sat Jun 26 07:45:37 UTC 2021
Record UNII
J4D0XQ65KI
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
OP-1118
Code English
(3E,5E,8S,9E,11S,12R,13E,15E,18S)-3-(((6-DEOXY-4-O-(3,5-DICHLORO-2-ETHYL-4,6-DIHYDROXYBENZOYL)-2-O-METHYL-.BETA.-L-MANNOPYRANOSYL)OXY)METHYL)-12-((6-DEOXY-5-C-METHYL-.BETA.-D-LYXO-HEXOPYRANOSYL)OXY)-11-ETHYL-8-HYDROXY-18-((1R)-1-HYDROXYETHYL)-9,13,15-TRI
Systematic Name English
OPT-1118
Code English
Code System Code Type Description
CAS
1030825-28-5
Created by admin on Sat Jun 26 07:45:37 UTC 2021 , Edited by admin on Sat Jun 26 07:45:37 UTC 2021
PRIMARY
FDA UNII
J4D0XQ65KI
Created by admin on Sat Jun 26 07:45:37 UTC 2021 , Edited by admin on Sat Jun 26 07:45:37 UTC 2021
PRIMARY
PUBCHEM
135390998
Created by admin on Sat Jun 26 07:45:37 UTC 2021 , Edited by admin on Sat Jun 26 07:45:37 UTC 2021
PRIMARY
Related Record Type Details
TRANSPORTER -> SUBSTRATE
EXCRETED UNCHANGED
FECAL
Related Record Type Details
PARENT -> METABOLITE ACTIVE
PARENT -> METABOLITE LESS ACTIVE
IC50
Name Property Type Amount Referenced Substance Defining Parameters References
Tmax PHARMACOKINETIC SINGLE DOSE

Biological Half-life PHARMACOKINETIC SINGLE DOSE