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9BX : Summary

Code

9BX

One-letter code

X

Molecule name

3-chloro-4,6-dihydroxy-5-[(2Z,6Z,8E)-11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6,8-trien-1-yl]-2-methylbenzaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-4,6-dihydroxy-5-[(2Z,6Z,8E)-11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6,8-trien-1-yl]-2-methylbenzaldehyde
OpenEye OEToolkits 2.0.6 3-chloranyl-2-methyl-4,6-bis(oxidanyl)-5-[(2~{Z},6~{Z},8~{E})-3,7,11-trimethyl-11-oxidanyl-10-oxidanylidene-dodeca-2,6,8-trienyl]benzaldehyde

Formula

C23 H29 Cl O5

Formal charge

0

Molecular weight

420.926 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C(\C=C\C(C)=[C@H]CCC(C)=[C@H]Cc1c(c(c(c(c1O)C=O)C)Cl)O)=O)O
SMILES CACTVS 3.385 CC(CCC=C(C)C=CC(=O)C(C)(C)O)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C=CC(=O)C(C)(C)O)O)C=O
Canonical SMILES CACTVS 3.385 CC(/CC\C=C(C)/C=C/C(=O)C(C)(C)O)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(c(c1Cl)O)C/C=C(/C)\CC/C=C(/C)\C=C\C(=O)C(C)(C)O)O)C=O

IUPAC InChI

InChI=1S/C23H29ClO5/c1-14(7-6-8-15(2)10-12-19(26)23(4,5)29)9-11-17-21(27)18(13-25)16(3)20(24)22(17)28/h8-10,12-13,27-29H,6-7,11H2,1-5H3/b12-10+,14-9-,15-8-

IUPAC InChI key

NCZOBEWCFSMGDM-ZTAYFTFOSA-N
9BX

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-08

Last modified at

2018-09-21

Status

Released

Obsoleted

Not Assigned