7ED
8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate
Created: | 2016-10-14 |
Last modified: | 2021-03-13 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 100 |
Chiral Atom Count | 2 |
Bond Count | 103 |
Aromatic Bond Count | 24 |
Chemical Component Summary | |
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Name | 8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate |
Synonyms | octane-1,8-diyl bis(2,3-bis(4-hydroxyphenyl)pentanoate) |
Systematic Name (OpenEye OEToolkits) | 8-[2,3-bis(4-hydroxyphenyl)pentanoyloxy]octyl (2~{R},3~{S})-2,3-bis(4-hydroxyphenyl)pentanoate |
Formula | C42 H50 O8 |
Molecular Weight | 682.842 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CCC(C(c1ccc(O)cc1)C(OCCCCCCCCOC(=O)C(C(CC)c2ccc(cc2)O)c3ccc(cc3)O)=O)c4ccc(O)cc4 |
SMILES | CACTVS | 3.385 | CC[CH]([CH](C(=O)OCCCCCCCCOC(=O)C(C(CC)c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3)c4ccc(O)cc4 |
SMILES | OpenEye OEToolkits | 2.0.6 | CCC(c1ccc(cc1)O)C(c2ccc(cc2)O)C(=O)OCCCCCCCCOC(=O)C(c3ccc(cc3)O)C(CC)c4ccc(cc4)O |
Canonical SMILES | CACTVS | 3.385 | CC[C@@H]([C@@H](C(=O)OCCCCCCCCOC(=O)C(C(CC)c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3)c4ccc(O)cc4 |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | CC[C@H](c1ccc(cc1)O)[C@H](c2ccc(cc2)O)C(=O)OCCCCCCCCOC(=O)C(c3ccc(cc3)O)C(CC)c4ccc(cc4)O |
InChI | InChI | 1.03 | InChI=1S/C42H50O8/c1-3-37(29-11-19-33(43)20-12-29)39(31-15-23-35(45)24-16-31)41(47)49-27-9-7-5-6-8-10-28-50-42(48)40(32-17-25-36(46)26-18-32)38(4-2)30-13-21-34(44)22-14-30/h11-26,37-40,43-46H,3-10,27-28H2,1-2H3/t37-,38?,39+,40?/m1/s1 |
InChIKey | InChI | 1.03 | XRQONWRQMXAXHV-ZKPVUCJJSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 138753104 |