Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9FR : Summary

Code

9FR

One-letter code

X

Molecule name

(6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione

Systematic names

ProgramVersionName
ACDLabs 12.01 (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione

Formula

C25 H32 O5

Formal charge

0

Molecular weight

412.519 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C5(CCC4(C3C(OC=2C(C1=C(C(=O)OC1)C(C=2C)=O)(C)C3)(C)CCC4C5(C)C)C)=O
SMILES CACTVS 3.385 CC1=C2O[C]3(C)CC[CH]4C(C)(C)C(=O)CC[C]4(C)[CH]3C[C]2(C)C5=C(C(=O)OC5)C1=O
SMILES OpenEye OEToolkits 2.0.6 CC1=C2C(CC3C4(CCC(=O)C(C4CCC3(O2)C)(C)C)C)(C5=C(C1=O)C(=O)OC5)C
Canonical SMILES CACTVS 3.385 CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3C[C@]2(C)C5=C(C(=O)OC5)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=C2[C@](C[C@@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3(O2)C)(C)C)C)(C5=C(C1=O)C(=O)OC5)C

IUPAC InChI

InChI=1S/C25H32O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h15-16H,7-12H2,1-6H3/t15-,16+,23-,24+,25-/m0/s1

IUPAC InChI key

CALHDWXNCZWYDF-MZTDULQMSA-N
9FR

wwPDB Information

Atom count

62 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-11

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned