CID 159847766

C122H145ClF21N20O20S21+ — CID 159847766

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2nc(OCC(F)(F)F)ccc2C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)N.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cc1ccc(Cl)nc1.Cc1ccc(OCC(F)(F)F)[n+](O)c1.Cc1ccc(OCC(F)(F)F)nc1.Cc1ccc(OCC(F)(F)F)nc1CC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.Cc1ccc(OCC(F)(F)F)nc1CC(C)(C)C.Cc1ccc(OCC(F)(F)F)nc1N.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S
InChIInChI=1S/C30H28F4N6O4.C19H24F4N2O4.C16H14N4O3.C13H18F3NO.C10H16FNO4.C8H9F3N2O.C8H9F3NO2.C8H8F3NO.C6H6ClN.C4H11N.S6.S5.S4.S3.S2.H2S/c1-16-4-7-27(44-15-30(32,33)34)37-23(16)10-26(42)25-9-21(31)13-39(25)28(43)14-40-24-6-5-19(20-11-35-18(3)36-12-20)8-22(24)29(38-40)17(2)41;1-11-5-6-16(28-10-19(21,22)23)24-13(11)8-15(26)14-7-12(20)9-25(14)17(27)29-18(2,3)4;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-9-5-6-11(18-8-13(14,15)16)17-10(9)7-12(2,3)4;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-5-2-3-6(13-7(5)12)14-4-8(9,10)11;1-6-2-3-7(12(13)4-6)14-5-8(9,10)11;1-6-2-3-7(12-4-6)13-5-8(9,10)11;1-5-2-3-6(7)8-4-5;1-4(2,3)5;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-8,11-12,21,25H,9-10,13-15H2,1-3H3;5-6,12,14H,7-10H2,1-4H3;3-7H,8H2,1-2H3,(H,22,23);5-6H,7-8H2,1-4H3;6-7H,4-5H2,1-3H3,(H,13,14);2-3H,4H2,1H3,(H2,12,13);2-4,13H,5H2,1H3;2-4H,5H2,1H3;2-4H,1H3;5H2,1-3H3;;;;;;1H2/q;;;;;;+1;;;;;;;;;/t21-,25+;12-,14+;;;6-,7+;;;;;;;;;;;/m11..1.........../s1
InChIKeyYKYUMQWONVSRMI-RTSPOOMVSA-N
MW3319.44 g/mol
LogP24.17
Rot. Bonds28

About CID 159847766

CID 159847766 (PubChem CID 159847766) has the molecular formula C122H145ClF21N20O20S21+ and a molecular weight of 3319.44 g/mol.

Molecular Properties

Compound NameCID 159847766
PubChem CID159847766
Molecular FormulaC122H145ClF21N20O20S21+
Molecular Weight3319.44 g/mol
Exact Mass3315.44
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2nc(OCC(F)(F)F)ccc2C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)N.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cc1ccc(Cl)nc1.Cc1ccc(OCC(F)(F)F)[n+](O)c1.Cc1ccc(OCC(F)(F)F)nc1.Cc1ccc(OCC(F)(F)F)nc1CC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.Cc1ccc(OCC(F)(F)F)nc1CC(C)(C)C.Cc1ccc(OCC(F)(F)F)nc1N.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S
InChIInChI=1S/C30H28F4N6O4.C19H24F4N2O4.C16H14N4O3.C13H18F3NO.C10H16FNO4.C8H9F3N2O.C8H9F3NO2.C8H8F3NO.C6H6ClN.C4H11N.S6.S5.S4.S3.S2.H2S/c1-16-4-7-27(44-15-30(32,33)34)37-23(16)10-26(42)25-9-21(31)13-39(25)28(43)14-40-24-6-5-19(20-11-35-18(3)36-12-20)8-22(24)29(38-40)17(2)41;1-11-5-6-16(28-10-19(21,22)23)24-13(11)8-15(26)14-7-12(20)9-25(14)17(27)29-18(2,3)4;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-9-5-6-11(18-8-13(14,15)16)17-10(9)7-12(2,3)4;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-5-2-3-6(13-7(5)12)14-4-8(9,10)11;1-6-2-3-7(12(13)4-6)14-5-8(9,10)11;1-6-2-3-7(12-4-6)13-5-8(9,10)11;1-5-2-3-6(7)8-4-5;1-4(2,3)5;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-8,11-12,21,25H,9-10,13-15H2,1-3H3;5-6,12,14H,7-10H2,1-4H3;3-7H,8H2,1-2H3,(H,22,23);5-6H,7-8H2,1-4H3;6-7H,4-5H2,1-3H3,(H,13,14);2-3H,4H2,1H3,(H2,12,13);2-4,13H,5H2,1H3;2-4H,5H2,1H3;2-4H,1H3;5H2,1-3H3;;;;;;1H2/q;;;;;;+1;;;;;;;;;/t21-,25+;12-,14+;;;6-,7+;;;;;;;;;;;/m11..1.........../s1
InChIKeyYKYUMQWONVSRMI-RTSPOOMVSA-N
XLogP24.17
TPSA518.34 Ų
H-Bond Donors5
H-Bond Acceptors44
Rotatable Bonds28
Heavy Atoms205
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003319.44
LogP ≤ 524.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159847766?
The IUPAC name of CID 159847766 (CID 159847766) is not available.
What is the SMILES notation for CID 159847766?
The canonical SMILES for CID 159847766 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2nc(OCC(F)(F)F)ccc2C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)N.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cc1ccc(Cl)nc1.Cc1ccc(OCC(F)(F)F)[n+](O)c1.Cc1ccc(OCC(F)(F)F)nc1.Cc1ccc(OCC(F)(F)F)nc1CC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.Cc1ccc(OCC(F)(F)F)nc1CC(C)(C)C.Cc1ccc(OCC(F)(F)F)nc1N.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.
What is the InChIKey of CID 159847766?
The InChIKey is YKYUMQWONVSRMI-RTSPOOMVSA-N. The full InChI is InChI=1S/C30H28F4N6O4.C19H24F4N2O4.C16H14N4O3.C13H18F3NO.C10H16FNO4.C8H9F3N2O.C8H9F3NO2.C8H8F3NO.C6H6ClN.C4H11N.S6.S5.S4.S3.S2.H2S/c1-16-4-7-27(44-15-30(32,33)34)37-23(16)10-26(42)25-9-21(31)13-39(25)28(43)14-40-24-6-5-19(20-11-35-18(3)36-12-20)8-22(24)29(38-40)17(2)41;1-11-5-6-16(28-10-19(21,22)23)24-13(11)8-15(26)14-7-12(20)9-25(14)17(27)29-18(2,3)4;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-9-5-6-11(18-8-13(14,15)16)17-10(9)7-12(2,3)4;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-5-2-3-6(13-7(5)12)14-4-8(9,10)11;1-6-2-3-7(12(13)4-6)14-5-8(9,10)11;1-6-2-3-7(12-4-6)13-5-8(9,10)11;1-5-2-3-6(7)8-4-5;1-4(2,3)5;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-8,11-12,21,25H,9-10,13-15H2,1-3H3;5-6,12,14H,7-10H2,1-4H3;3-7H,8H2,1-2H3,(H,22,23);5-6H,7-8H2,1-4H3;6-7H,4-5H2,1-3H3,(H,13,14);2-3H,4H2,1H3,(H2,12,13);2-4,13H,5H2,1H3;2-4H,5H2,1H3;2-4H,1H3;5H2,1-3H3;;;;;;1H2/q;;;;;;+1;;;;;;;;;/t21-,25+;12-,14+;;;6-,7+;;;;;;;;;;;/m11..1.........../s1.
What are the key properties of CID 159847766?
CID 159847766 has a molecular weight of 3319.44 g/mol, XLogP of 24.17, 28 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159847766 is sourced from PubChem (CID 159847766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).