Chemical Components in the PDB

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8T9 : Summary

Code

8T9

One-letter code

X

Molecule name

preaustinoid A3

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 methyl (1'~{S},2'~{S},3~{R},9'~{R},11'~{S})-2,2,2',6',9',11'-hexamethyl-13'-methylidene-11'-oxidanyl-6,10',12'-tris(oxidanylidene)spiro[pyran-3,5'-tricyclo[7.3.1.0^{2,7}]tridec-6-ene]-1'-carboxylate

Formula

C26 H32 O7

Formal charge

0

Molecular weight

456.528 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)[C]12C(=C)[C](C)(CC3=C(C)[C]4(CC[C]13C)C=CC(=O)OC4(C)C)C(=O)[C](C)(O)C2=O
SMILES OpenEye OEToolkits 2.0.6 CC1=C2CC3(C(=C)C(C2(CCC14C=CC(=O)OC4(C)C)C)(C(=O)C(C3=O)(C)O)C(=O)OC)C
Canonical SMILES CACTVS 3.385 COC(=O)[C@@]12C(=C)[C@@](C)(CC3=C(C)[C@@]4(CC[C@]13C)C=CC(=O)OC4(C)C)C(=O)[C@](C)(O)C2=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=C2C[C@@]3(C(=C)[C@]([C@]2(CC[C@@]14C=CC(=O)OC4(C)C)C)(C(=O)[C@@](C3=O)(C)O)C(=O)OC)C

IUPAC InChI

InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1

IUPAC InChI key

HYHJAMQARBFCBV-RXBPMRIASA-N
8T9

wwPDB Information

Atom count

65 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-13

Last modified at

2018-01-19

Status

Released

Obsoleted

Not Assigned