Chemical Components in the PDB

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I7Y : Summary

Code

I7Y

One-letter code

X

Molecule name

(2R)-2-(methoxymethyl)-4-{[(25R)-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-(methoxymethyl)-4-{[(25R)-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits 2.0.7 (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{R})-2-(methoxymethyl)-4-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxy-butoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol

Formula

C45 H74 O15

Formal charge

0

Molecular weight

855.06 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(OC1CO)OCC(COC)CCOC1CC2=CCC3C(CCC4(C)C5C(CC34)OC3(CCC(C)CO3)C5C)C2(C)CC1
SMILES CACTVS 3.385 COC[CH](CCO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](C[CH]5O[C]6(CC[CH](C)CO6)[CH](C)[CH]45)[CH]3CC=C2C1)CO[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O
SMILES OpenEye OEToolkits 2.0.7 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OCCC(COC)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)OC1
Canonical SMILES CACTVS 3.385 COC[C@@H](CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@H]45)[C@@H]3CC=C2C1)CO[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCC[C@H](COC)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1

IUPAC InChI

InChI=1S/C45H74O15/c1-23-8-14-45(56-20-23)24(2)34-31(60-45)17-30-28-7-6-26-16-27(9-12-43(26,3)29(28)10-13-44(30,34)4)54-15-11-25(21-53-5)22-55-41-39(52)37(50)40(33(19-47)58-41)59-42-38(51)36(49)35(48)32(18-46)57-42/h6,23-25,27-42,46-52H,7-22H2,1-5H3/t23-,24+,25-,27+,28-,29+,30+,31+,32-,33-,34+,35-,36+,37-,38-,39-,40-,41-,42-,43+,44+,45-/m1/s1

IUPAC InChI key

MUCLRRLHERFRKG-ZHIGRBBGSA-N
I7Y

wwPDB Information

Atom count

134 (60 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-21

Last modified at

2022-12-09

Status

Released

Obsoleted

Not Assigned