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9Z9 : Summary
Code ![](/pdbe/static/images/help.png)
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9Z9
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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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(3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en
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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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C34 H56 O5
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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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544.805 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CC34C2C(OC1(OCC(CC1)C)C2C)CC3C5C(CC4)C6(C)C(=CC5)CC(CC6)OCCC(COC)COC |
SMILES
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CACTVS |
3.385 |
COCC(CCO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](C[CH]5O[C]6(CC[CH](C)CO6)[CH](C)[CH]45)[CH]3CC=C2C1)COC |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OCCC(COC)COC)C)C)C)OC1 |
Canonical SMILES
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CACTVS |
3.385 |
COCC(CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@H]45)[C@@H]3CC=C2C1)COC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCCC(COC)COC)C)C)C)OC1 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C34H56O5/c1-22-9-15-34(38-19-22)23(2)31-30(39-34)18-29-27-8-7-25-17-26(37-16-12-24(20-35-5)21-36-6)10-13-32(25,3)28(27)11-14-33(29,31)4/h7,22-24,26-31H,8-21H2,1-6H3/t22-,23+,26+,27-,28+,29+,30+,31+,32+,33+,34-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CEEBZAXXSRFQIC-GZSGZGDASA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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95 (39 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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2018-09-07
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Last modified at ![](/pdbe/static/images/help.png)
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2018-10-05
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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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