CID 159835376

C100H136B2Cl8F3IN12O15S2 — CID 159835376

IUPAC—
SMILESCC1(C)OB(C2=CCOC2)OC1(C)C.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N[C@H](C)CO)nc(C45COCC4C5)c3)c2)C1.C[C@@H](N)CO.C[C@H](CO)Nc1cc(Cl)cc(C23COCC2C3)n1.C[S+](C)(C)=O.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(Cl)nc(C23COCC2C3)c1.Clc1cc(Cl)nc(C2=CCOC2)c1.Clc1cc(Cl)nc(Cl)c1.S.[I-]
InChIInChI=1S/C27H36N4O3.C20H28BF3N2O3.C13H17ClN2O2.C10H17BO3.C10H9Cl2NO.C9H7Cl2NO.C5H2Cl3N.C3H9NO.C3H9OS.HI.H2S/c1-4-19-7-8-31(13-19)26(33)29-22-6-5-17(2)23(11-22)20-9-24(27-12-21(27)15-34-16-27)30-25(10-20)28-18(3)14-32;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;1-8(5-17)15-12-3-10(14)2-11(16-12)13-4-9(13)6-18-7-13;1-9(2)10(3,4)14-11(13-9)8-5-6-12-7-8;11-7-1-8(13-9(12)2-7)10-3-6(10)4-14-5-10;10-7-3-8(12-9(11)4-7)6-1-2-13-5-6;6-3-1-4(7)9-5(8)2-3;1-3(4)2-5;1-5(2,3)4;;/h5-6,9-11,18-19,21,32H,4,7-8,12-16H2,1-3H3,(H,28,30)(H,29,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);2-3,8-9,17H,4-7H2,1H3,(H,15,16);5H,6-7H2,1-4H3;1-2,6H,3-5H2;1,3-4H,2,5H2;1-2H;3,5H,2,4H2,1H3;1-3H3;1H;1H2/q;;;;;;;;+1;;/p-1/t18-,19-,21?,27?;14-;8-,9?,13?;;;;;3-;;;/m101....1.../s1
InChIKeyOWYIJUSTVCDLJC-XZVGWCDXSA-M
MW2299.54 g/mol
LogP17.23
Rot. Bonds18

About CID 159835376

CID 159835376 (PubChem CID 159835376) has the molecular formula C100H136B2Cl8F3IN12O15S2 and a molecular weight of 2299.54 g/mol.

Molecular Properties

Compound NameCID 159835376
PubChem CID159835376
Molecular FormulaC100H136B2Cl8F3IN12O15S2
Molecular Weight2299.54 g/mol
Exact Mass2294.64
IUPAC Name—
SMILESCC1(C)OB(C2=CCOC2)OC1(C)C.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N[C@H](C)CO)nc(C45COCC4C5)c3)c2)C1.C[C@@H](N)CO.C[C@H](CO)Nc1cc(Cl)cc(C23COCC2C3)n1.C[S+](C)(C)=O.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(Cl)nc(C23COCC2C3)c1.Clc1cc(Cl)nc(C2=CCOC2)c1.Clc1cc(Cl)nc(Cl)c1.S.[I-]
InChIInChI=1S/C27H36N4O3.C20H28BF3N2O3.C13H17ClN2O2.C10H17BO3.C10H9Cl2NO.C9H7Cl2NO.C5H2Cl3N.C3H9NO.C3H9OS.HI.H2S/c1-4-19-7-8-31(13-19)26(33)29-22-6-5-17(2)23(11-22)20-9-24(27-12-21(27)15-34-16-27)30-25(10-20)28-18(3)14-32;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;1-8(5-17)15-12-3-10(14)2-11(16-12)13-4-9(13)6-18-7-13;1-9(2)10(3,4)14-11(13-9)8-5-6-12-7-8;11-7-1-8(13-9(12)2-7)10-3-6(10)4-14-5-10;10-7-3-8(12-9(11)4-7)6-1-2-13-5-6;6-3-1-4(7)9-5(8)2-3;1-3(4)2-5;1-5(2,3)4;;/h5-6,9-11,18-19,21,32H,4,7-8,12-16H2,1-3H3,(H,28,30)(H,29,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);2-3,8-9,17H,4-7H2,1H3,(H,15,16);5H,6-7H2,1-4H3;1-2,6H,3-5H2;1,3-4H,2,5H2;1-2H;3,5H,2,4H2,1H3;1-3H3;1H;1H2/q;;;;;;;;+1;;/p-1/t18-,19-,21?,27?;14-;8-,9?,13?;;;;;3-;;;/m101....1.../s1
InChIKeyOWYIJUSTVCDLJC-XZVGWCDXSA-M
XLogP17.23
TPSA340.04 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002299.54
LogP ≤ 517.23
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 159835376?
The IUPAC name of CID 159835376 (CID 159835376) is not available.
What is the SMILES notation for CID 159835376?
The canonical SMILES for CID 159835376 is CC1(C)OB(C2=CCOC2)OC1(C)C.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N[C@H](C)CO)nc(C45COCC4C5)c3)c2)C1.C[C@@H](N)CO.C[C@H](CO)Nc1cc(Cl)cc(C23COCC2C3)n1.C[S+](C)(C)=O.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(Cl)nc(C23COCC2C3)c1.Clc1cc(Cl)nc(C2=CCOC2)c1.Clc1cc(Cl)nc(Cl)c1.S.[I-].
What is the InChIKey of CID 159835376?
The InChIKey is OWYIJUSTVCDLJC-XZVGWCDXSA-M. The full InChI is InChI=1S/C27H36N4O3.C20H28BF3N2O3.C13H17ClN2O2.C10H17BO3.C10H9Cl2NO.C9H7Cl2NO.C5H2Cl3N.C3H9NO.C3H9OS.HI.H2S/c1-4-19-7-8-31(13-19)26(33)29-22-6-5-17(2)23(11-22)20-9-24(27-12-21(27)15-34-16-27)30-25(10-20)28-18(3)14-32;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;1-8(5-17)15-12-3-10(14)2-11(16-12)13-4-9(13)6-18-7-13;1-9(2)10(3,4)14-11(13-9)8-5-6-12-7-8;11-7-1-8(13-9(12)2-7)10-3-6(10)4-14-5-10;10-7-3-8(12-9(11)4-7)6-1-2-13-5-6;6-3-1-4(7)9-5(8)2-3;1-3(4)2-5;1-5(2,3)4;;/h5-6,9-11,18-19,21,32H,4,7-8,12-16H2,1-3H3,(H,28,30)(H,29,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);2-3,8-9,17H,4-7H2,1H3,(H,15,16);5H,6-7H2,1-4H3;1-2,6H,3-5H2;1,3-4H,2,5H2;1-2H;3,5H,2,4H2,1H3;1-3H3;1H;1H2/q;;;;;;;;+1;;/p-1/t18-,19-,21?,27?;14-;8-,9?,13?;;;;;3-;;;/m101....1.../s1.
What are the key properties of CID 159835376?
CID 159835376 has a molecular weight of 2299.54 g/mol, XLogP of 17.23, 18 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159835376 is sourced from PubChem (CID 159835376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).