Chemical Components in the PDB

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E4R : Summary

Code

E4R

One-letter code

X

Molecule name

(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,14,17-triol

Formula

C23 H34 O4

Formal charge

0

Molecular weight

374.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[C]3(O)CC[C]4(O)c5cocc5
SMILES OpenEye OEToolkits 2.0.7 CC12CCC(CC1CCC3C2CCC4(C3(CCC4(c5ccoc5)O)O)C)O
Canonical SMILES CACTVS 3.385 C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@]3(O)CC[C@]4(O)c5cocc5
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@]4(c5ccoc5)O)O)C)O

IUPAC InChI

InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1

IUPAC InChI key

AEAPORIZZWBIEX-DTBDINHYSA-N
E4R

wwPDB Information

Atom count

61 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned