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E4R : Summary
Code ![](/pdbe/static/images/help.png)
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E4R
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(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
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C23 H34 O4
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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374.514 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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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
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OpenEye OEToolkits |
2.0.7 |
CC12CCC(CC1CCC3C2CCC4(C3(CCC4(c5ccoc5)O)O)C)O |
Canonical SMILES
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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
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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 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | AEAPORIZZWBIEX-DTBDINHYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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61 (27 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2019-10-16
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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