Chemical Components in the PDB

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I7D : Summary

Code

I7D

One-letter code

X

Molecule name

(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one

Synonyms

R.g.Keto-II

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one

Formula

C42 H60 O3

Formal charge

0

Molecular weight

612.924 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC
SMILES OpenEye OEToolkits 2.0.7 CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(C)OC)C)C)C=CCC(C)(C)OC
Canonical SMILES CACTVS 3.385 COC(C)(C)CCC(=O)\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC
Canonical SMILES OpenEye OEToolkits 2.0.7 C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)CCC(C)(C)OC)\C)\C)/C=C/CC(C)(C)OC

IUPAC InChI

InChI=1S/C42H60O3/c1-34(22-15-24-36(3)25-17-27-38(5)29-19-32-41(7,8)44-11)20-13-14-21-35(2)23-16-26-37(4)28-18-30-39(6)40(43)31-33-42(9,10)45-12/h13-30H,31-33H2,1-12H3/b14-13+,22-15+,23-16+,25-17+,28-18+,29-19+,34-20+,35-21+,36-24+,37-26+,38-27+,39-30+

IUPAC InChI key

KSAQIRSWZGLSET-BOIKDPEESA-N
I7D

wwPDB Information

Atom count

105 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-10

Last modified at

2022-11-11

Status

Released

Obsoleted

Not Assigned