About CID 158303394
CID 158303394 (PubChem CID 158303394) has the molecular formula C91H115B2BrN11Na2O19S4
and a molecular weight of 1942.75 g/mol.
Molecular Properties
| Compound Name | CID 158303394 |
|---|
| PubChem CID | 158303394 |
|---|
| Molecular Formula | C91H115B2BrN11Na2O19S4 |
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| Molecular Weight | 1942.75 g/mol |
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| Exact Mass | 1940.64 |
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| IUPAC Name | — |
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| SMILES | Brc1cscn1.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cscn3)cn12)N1CCOCC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3cscn3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.CO.Cc1c(C(=O)OC(C)C)cc2cc(-c3cscn3)cn2c1C(C)N1CCOCC1.[B].[H-].[Na+].[Na+].[OH-] |
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| InChI | InChI=1S/C22H27N3O3S.C22H25N3O3S.C20H26BNO5.C17H16N2O3S.C4H9NO.C3H2BrNS.C2H4O2.CH4O.B.2Na.H2O.H/c2*1-14(2)28-22(26)19-10-18-9-17(20-12-29-13-23-20)11-25(18)21(15(19)3)16(4)24-5-7-27-8-6-24;1-8-25-18(24)16-10-15-9-14(11-22(15)17(12(16)2)13(3)23)21-26-19(4,5)20(6,7)27-21;1-4-22-17(21)14-6-13-5-12(15-8-23-9-18-15)7-19(13)16(10(14)2)11(3)20;1-3-6-4-2-5-1;4-3-1-6-2-5-3;1-2(3)4;1-2;;;;;/h9-14,16H,5-8H2,1-4H3;9-14H,4-8H2,1-3H3;9-11H,8H2,1-7H3;5-9H,4H2,1-3H3;5H,1-4H2;1-2H;1H3,(H,3,4);2H,1H3;;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1 |
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| InChIKey | LJAWNKUDSPDIEU-UHFFFAOYSA-M |
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| XLogP | 10.02 |
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| TPSA | 360.73 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 33 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 130 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1942.75 |
| LogP ≤ 5 | 10.02 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 33 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158303394?
The IUPAC name of CID 158303394 (CID 158303394) is not available.
What is the SMILES notation for CID 158303394?
The canonical SMILES for CID 158303394 is Brc1cscn1.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cscn3)cn12)N1CCOCC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3cscn3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.CO.Cc1c(C(=O)OC(C)C)cc2cc(-c3cscn3)cn2c1C(C)N1CCOCC1.[B].[H-].[Na+].[Na+].[OH-].
What is the InChIKey of CID 158303394?
The InChIKey is LJAWNKUDSPDIEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N3O3S.C22H25N3O3S.C20H26BNO5.C17H16N2O3S.C4H9NO.C3H2BrNS.C2H4O2.CH4O.B.2Na.H2O.H/c2*1-14(2)28-22(26)19-10-18-9-17(20-12-29-13-23-20)11-25(18)21(15(19)3)16(4)24-5-7-27-8-6-24;1-8-25-18(24)16-10-15-9-14(11-22(15)17(12(16)2)13(3)23)21-26-19(4,5)20(6,7)27-21;1-4-22-17(21)14-6-13-5-12(15-8-23-9-18-15)7-19(13)16(10(14)2)11(3)20;1-3-6-4-2-5-1;4-3-1-6-2-5-3;1-2(3)4;1-2;;;;;/h9-14,16H,5-8H2,1-4H3;9-14H,4-8H2,1-3H3;9-11H,8H2,1-7H3;5-9H,4H2,1-3H3;5H,1-4H2;1-2H;1H3,(H,3,4);2H,1H3;;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1.
What are the key properties of CID 158303394?
CID 158303394 has a molecular weight of 1942.75 g/mol, XLogP of 10.02, 18 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158303394 is sourced from PubChem (CID 158303394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).