About CID 157326589
CID 157326589 (PubChem CID 157326589) has the molecular formula C174H244BF3N4NaO23
and a molecular weight of 2850.67 g/mol.
Molecular Properties
| Compound Name | CID 157326589 |
|---|
| PubChem CID | 157326589 |
|---|
| Molecular Formula | C174H244BF3N4NaO23 |
|---|
| Molecular Weight | 2850.67 g/mol |
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| Exact Mass | 2848.80 |
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| IUPAC Name | — |
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| SMILES | C1N2CN3CN1CN(C2)C3.CCCCCCOc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OCCCCCC)Cc1cc(C=O)cc(c1OCCCCCC)Cc1cc(C=O)cc(c1OCCCCCC)C2.CCCCCCOc1c2cc(CO)cc1Cc1cc(CO)cc(c1OCCCCCC)Cc1cc(CO)cc(c1OCCCCCC)Cc1cc(CO)cc(c1OCCCCCC)C2.CCCCCCOc1c2cccc1Cc1cccc(c1OCCCCCC)Cc1cccc(c1OCCCCCC)Cc1cccc(c1OCCCCCC)C2.CCO.O=C(O)C(F)(F)F.[B].[H-].[Na+] |
|---|
| InChI | InChI=1S/C56H80O8.C56H72O8.C52H72O4.C6H12N4.C2HF3O2.C2H6O.B.Na.H/c2*1-5-9-13-17-21-61-53-45-25-41(37-57)26-46(53)34-48-28-43(39-59)30-50(55(48)63-23-19-15-11-7-3)36-52-32-44(40-60)31-51(56(52)64-24-20-16-12-8-4)35-49-29-42(38-58)27-47(33-45)54(49)62-22-18-14-10-6-2;1-5-9-13-17-33-53-49-41-25-21-26-42(49)38-44-28-23-30-46(51(44)55-35-19-15-11-7-3)40-48-32-24-31-47(52(48)56-36-20-16-12-8-4)39-45-29-22-27-43(37-41)50(45)54-34-18-14-10-6-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4,5)1(6)7;1-2-3;;;/h25-32,57-60H,5-24,33-40H2,1-4H3;25-32,37-40H,5-24,33-36H2,1-4H3;21-32H,5-20,33-40H2,1-4H3;1-6H2;(H,6,7);3H,2H2,1H3;;;/q;;;;;;;+1;-1 |
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| InChIKey | GJIMHRHVJYYOLB-UHFFFAOYSA-N |
|---|
| XLogP | 36.17 |
|---|
| TPSA | 330.45 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 26 |
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| Rotatable Bonds | 80 |
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| Heavy Atoms | 206 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2850.67 |
| LogP ≤ 5 | 36.17 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157326589?
The IUPAC name of CID 157326589 (CID 157326589) is not available.
What is the SMILES notation for CID 157326589?
The canonical SMILES for CID 157326589 is C1N2CN3CN1CN(C2)C3.CCCCCCOc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OCCCCCC)Cc1cc(C=O)cc(c1OCCCCCC)Cc1cc(C=O)cc(c1OCCCCCC)C2.CCCCCCOc1c2cc(CO)cc1Cc1cc(CO)cc(c1OCCCCCC)Cc1cc(CO)cc(c1OCCCCCC)Cc1cc(CO)cc(c1OCCCCCC)C2.CCCCCCOc1c2cccc1Cc1cccc(c1OCCCCCC)Cc1cccc(c1OCCCCCC)Cc1cccc(c1OCCCCCC)C2.CCO.O=C(O)C(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 157326589?
The InChIKey is GJIMHRHVJYYOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H80O8.C56H72O8.C52H72O4.C6H12N4.C2HF3O2.C2H6O.B.Na.H/c2*1-5-9-13-17-21-61-53-45-25-41(37-57)26-46(53)34-48-28-43(39-59)30-50(55(48)63-23-19-15-11-7-3)36-52-32-44(40-60)31-51(56(52)64-24-20-16-12-8-4)35-49-29-42(38-58)27-47(33-45)54(49)62-22-18-14-10-6-2;1-5-9-13-17-33-53-49-41-25-21-26-42(49)38-44-28-23-30-46(51(44)55-35-19-15-11-7-3)40-48-32-24-31-47(52(48)56-36-20-16-12-8-4)39-45-29-22-27-43(37-41)50(45)54-34-18-14-10-6-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4,5)1(6)7;1-2-3;;;/h25-32,57-60H,5-24,33-40H2,1-4H3;25-32,37-40H,5-24,33-36H2,1-4H3;21-32H,5-20,33-40H2,1-4H3;1-6H2;(H,6,7);3H,2H2,1H3;;;/q;;;;;;;+1;-1.
What are the key properties of CID 157326589?
CID 157326589 has a molecular weight of 2850.67 g/mol, XLogP of 36.17, 80 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157326589 is sourced from PubChem (CID 157326589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).