CID 161248571

C106H145B2Cl8F3IN11O15S — CID 161248571

IUPAC—
SMILESCC1(C)OB(C2=CCOCC2)OC1(C)C.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N[C@H](C)CO)nc(C45CCOCC4C5)c3)c2)C1.C[C@@H](N)CO.C[C@H](CO)Nc1cc(Cl)cc(C23CCOCC2C3)n1.C[S+](C)(C)=O.Cc1ccc(NC(=O)C2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(Cl)nc(C23CCOCC2C3)c1.Clc1cc(Cl)nc(C2=CCOCC2)c1.Clc1cc(Cl)nc(Cl)c1.[I-]
InChIInChI=1S/C28H38N4O3.C21H29BF3NO3.C14H19ClN2O2.C11H19BO3.C11H11Cl2NO.C10H9Cl2NO.C5H2Cl3N.C3H9NO.C3H9OS.HI/c1-4-20-7-9-32(15-20)27(34)30-23-6-5-18(2)24(13-23)21-11-25(28-8-10-35-17-22(28)14-28)31-26(12-21)29-19(3)16-33;1-13-6-9-16(11-17(13)22-28-19(2,3)20(4,5)29-22)26-18(27)15-8-7-14(10-15)12-21(23,24)25;1-9(7-18)16-13-5-11(15)4-12(17-13)14-2-3-19-8-10(14)6-14;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;12-8-3-9(14-10(13)4-8)11-1-2-15-6-7(11)5-11;11-8-5-9(13-10(12)6-8)7-1-3-14-4-2-7;6-3-1-4(7)9-5(8)2-3;1-3(4)2-5;1-5(2,3)4;/h5-6,11-13,19-20,22,33H,4,7-10,14-17H2,1-3H3,(H,29,31)(H,30,34);6,9,11,14-15H,7-8,10,12H2,1-5H3,(H,26,27);4-5,9-10,18H,2-3,6-8H2,1H3,(H,16,17);5H,6-8H2,1-4H3;3-4,7H,1-2,5-6H2;1,5-6H,2-4H2;1-2H;3,5H,2,4H2,1H3;1-3H3;1H/q;;;;;;;;+1;/p-1/t19-,20-,22?,28?;14-,15?;9-,10?,14?;;;;;3-;;/m111....1../s1
InChIKeyUZOJGHAUWRFQCQ-CXRMCOMTSA-M
MW2334.60 g/mol
LogP19.57
Rot. Bonds19

About CID 161248571

CID 161248571 (PubChem CID 161248571) has the molecular formula C106H145B2Cl8F3IN11O15S and a molecular weight of 2334.60 g/mol.

Molecular Properties

Compound NameCID 161248571
PubChem CID161248571
Molecular FormulaC106H145B2Cl8F3IN11O15S
Molecular Weight2334.60 g/mol
Exact Mass2329.73
IUPAC Name—
SMILESCC1(C)OB(C2=CCOCC2)OC1(C)C.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N[C@H](C)CO)nc(C45CCOCC4C5)c3)c2)C1.C[C@@H](N)CO.C[C@H](CO)Nc1cc(Cl)cc(C23CCOCC2C3)n1.C[S+](C)(C)=O.Cc1ccc(NC(=O)C2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(Cl)nc(C23CCOCC2C3)c1.Clc1cc(Cl)nc(C2=CCOCC2)c1.Clc1cc(Cl)nc(Cl)c1.[I-]
InChIInChI=1S/C28H38N4O3.C21H29BF3NO3.C14H19ClN2O2.C11H19BO3.C11H11Cl2NO.C10H9Cl2NO.C5H2Cl3N.C3H9NO.C3H9OS.HI/c1-4-20-7-9-32(15-20)27(34)30-23-6-5-18(2)24(13-23)21-11-25(28-8-10-35-17-22(28)14-28)31-26(12-21)29-19(3)16-33;1-13-6-9-16(11-17(13)22-28-19(2,3)20(4,5)29-22)26-18(27)15-8-7-14(10-15)12-21(23,24)25;1-9(7-18)16-13-5-11(15)4-12(17-13)14-2-3-19-8-10(14)6-14;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;12-8-3-9(14-10(13)4-8)11-1-2-15-6-7(11)5-11;11-8-5-9(13-10(12)6-8)7-1-3-14-4-2-7;6-3-1-4(7)9-5(8)2-3;1-3(4)2-5;1-5(2,3)4;/h5-6,11-13,19-20,22,33H,4,7-10,14-17H2,1-3H3,(H,29,31)(H,30,34);6,9,11,14-15H,7-8,10,12H2,1-5H3,(H,26,27);4-5,9-10,18H,2-3,6-8H2,1H3,(H,16,17);5H,6-8H2,1-4H3;3-4,7H,1-2,5-6H2;1,5-6H,2-4H2;1-2H;3,5H,2,4H2,1H3;1-3H3;1H/q;;;;;;;;+1;/p-1/t19-,20-,22?,28?;14-,15?;9-,10?,14?;;;;;3-;;/m111....1../s1
InChIKeyUZOJGHAUWRFQCQ-CXRMCOMTSA-M
XLogP19.57
TPSA336.80 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002334.60
LogP ≤ 519.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161248571?
The IUPAC name of CID 161248571 (CID 161248571) is not available.
What is the SMILES notation for CID 161248571?
The canonical SMILES for CID 161248571 is CC1(C)OB(C2=CCOCC2)OC1(C)C.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N[C@H](C)CO)nc(C45CCOCC4C5)c3)c2)C1.C[C@@H](N)CO.C[C@H](CO)Nc1cc(Cl)cc(C23CCOCC2C3)n1.C[S+](C)(C)=O.Cc1ccc(NC(=O)C2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(Cl)nc(C23CCOCC2C3)c1.Clc1cc(Cl)nc(C2=CCOCC2)c1.Clc1cc(Cl)nc(Cl)c1.[I-].
What is the InChIKey of CID 161248571?
The InChIKey is UZOJGHAUWRFQCQ-CXRMCOMTSA-M. The full InChI is InChI=1S/C28H38N4O3.C21H29BF3NO3.C14H19ClN2O2.C11H19BO3.C11H11Cl2NO.C10H9Cl2NO.C5H2Cl3N.C3H9NO.C3H9OS.HI/c1-4-20-7-9-32(15-20)27(34)30-23-6-5-18(2)24(13-23)21-11-25(28-8-10-35-17-22(28)14-28)31-26(12-21)29-19(3)16-33;1-13-6-9-16(11-17(13)22-28-19(2,3)20(4,5)29-22)26-18(27)15-8-7-14(10-15)12-21(23,24)25;1-9(7-18)16-13-5-11(15)4-12(17-13)14-2-3-19-8-10(14)6-14;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;12-8-3-9(14-10(13)4-8)11-1-2-15-6-7(11)5-11;11-8-5-9(13-10(12)6-8)7-1-3-14-4-2-7;6-3-1-4(7)9-5(8)2-3;1-3(4)2-5;1-5(2,3)4;/h5-6,11-13,19-20,22,33H,4,7-10,14-17H2,1-3H3,(H,29,31)(H,30,34);6,9,11,14-15H,7-8,10,12H2,1-5H3,(H,26,27);4-5,9-10,18H,2-3,6-8H2,1H3,(H,16,17);5H,6-8H2,1-4H3;3-4,7H,1-2,5-6H2;1,5-6H,2-4H2;1-2H;3,5H,2,4H2,1H3;1-3H3;1H/q;;;;;;;;+1;/p-1/t19-,20-,22?,28?;14-,15?;9-,10?,14?;;;;;3-;;/m111....1../s1.
What are the key properties of CID 161248571?
CID 161248571 has a molecular weight of 2334.60 g/mol, XLogP of 19.57, 19 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161248571 is sourced from PubChem (CID 161248571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).