|
O5R : Summary
Code
|
O5R
|
One-letter code
|
X
|
Molecule name
|
(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-methyl-6-octoxy-3-oxidanyl-oxan-4-yl]oxy-6-methyl-oxane-3,4,5-triol
|
Systematic names
|
|
Formula
|
C26 H48 O14
|
Formal charge
|
0
|
Molecular weight
|
584.651 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CCCCCCCCO[CH]1O[CH](C)[CH](O)[CH](O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCCCCCCOC1C(C(C(C(O1)C)O)OC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)O)O)O |
Canonical SMILES
|
CACTVS |
3.385 |
CCCCCCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCCCCCCO[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O |
|
IUPAC InChI | InChI=1S/C26H48O14/c1-4-5-6-7-8-9-10-35-26-23(40-25-21(34)19(32)17(30)14(11-27)38-25)22(16(29)13(3)37-26)39-24-20(33)18(31)15(28)12(2)36-24/h12-34H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,17+,18+,19+,20+,21-,22-,23+,24-,25-,26-/m1/s1 |
IUPAC InChI key | OIDIMGBVRRENOK-VJYSWUEHSA-N |
|
wwPDB Information |
Atom count
|
88 (40 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2023-08-21
|
Last modified at
|
2024-08-16
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|