CID 158207512

C124H154F15N20O15S21+ — CID 158207512

IUPAC—
SMILESCC(=O)c1ccc(C)cn1.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2nc(C(C)(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(C(C)(F)F)[n+](O)c1.Cc1ccc(C(C)(F)F)nc1.Cc1ccc(C(C)(F)F)nc1CC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.Cc1ccc(C(C)(F)F)nc1CC(C)(C)C.Cc1ccc(C(C)(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/C30H29F3N6O3.C19H25F3N2O3.C16H14N4O3.C13H19F2N.C10H16FNO4.C8H10F2N2.C8H10F2NO.C8H9F2N.C8H9NO.C4H11N.S6.S5.S4.S3.S2.H2S/c1-16-5-8-27(30(4,32)33)36-23(16)11-26(41)25-10-21(31)14-38(25)28(42)15-39-24-7-6-19(20-12-34-18(3)35-13-20)9-22(24)29(37-39)17(2)40;1-11-6-7-16(19(5,21)22)23-13(11)9-15(25)14-8-12(20)10-24(14)17(26)27-18(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;1-9-6-7-11(13(5,14)15)16-10(9)8-12(2,3)4;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-5-3-4-6(8(2,9)10)12-7(5)11;1-6-3-4-7(8(2,9)10)11(12)5-6;1-6-3-4-7(11-5-6)8(2,9)10;1-6-3-4-8(7(2)10)9-5-6;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;/h5-9,12-13,21,25H,10-11,14-15H2,1-4H3;6-7,12,14H,8-10H2,1-5H3;3-7H,8H2,1-2H3,(H,22,23);6-7H,8H2,1-5H3;6-7H,4-5H2,1-3H3,(H,13,14);3-4H,1-2H3,(H2,11,12);3-5,12H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;5H2,1-3H3;;;;;;1H2/q;;;;;;+1;;;;;;;;;/t21-,25+;12-,14+;;;6-,7+;;;;;;;;;;;/m11..1.........../s1
InChIKeyHRSWSWZTKDFIFS-RTSPOOMVSA-N
MW3123.10 g/mol
LogP24.75
Rot. Bonds23

About CID 158207512

CID 158207512 (PubChem CID 158207512) has the molecular formula C124H154F15N20O15S21+ and a molecular weight of 3123.10 g/mol.

Molecular Properties

Compound NameCID 158207512
PubChem CID158207512
Molecular FormulaC124H154F15N20O15S21+
Molecular Weight3123.10 g/mol
Exact Mass3119.58
IUPAC Name—
SMILESCC(=O)c1ccc(C)cn1.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2nc(C(C)(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(C(C)(F)F)[n+](O)c1.Cc1ccc(C(C)(F)F)nc1.Cc1ccc(C(C)(F)F)nc1CC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.Cc1ccc(C(C)(F)F)nc1CC(C)(C)C.Cc1ccc(C(C)(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/C30H29F3N6O3.C19H25F3N2O3.C16H14N4O3.C13H19F2N.C10H16FNO4.C8H10F2N2.C8H10F2NO.C8H9F2N.C8H9NO.C4H11N.S6.S5.S4.S3.S2.H2S/c1-16-5-8-27(30(4,32)33)36-23(16)11-26(41)25-10-21(31)14-38(25)28(42)15-39-24-7-6-19(20-12-34-18(3)35-13-20)9-22(24)29(37-39)17(2)40;1-11-6-7-16(19(5,21)22)23-13(11)9-15(25)14-8-12(20)10-24(14)17(26)27-18(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;1-9-6-7-11(13(5,14)15)16-10(9)8-12(2,3)4;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-5-3-4-6(8(2,9)10)12-7(5)11;1-6-3-4-7(8(2,9)10)11(12)5-6;1-6-3-4-7(11-5-6)8(2,9)10;1-6-3-4-8(7(2)10)9-5-6;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;/h5-9,12-13,21,25H,10-11,14-15H2,1-4H3;6-7,12,14H,8-10H2,1-5H3;3-7H,8H2,1-2H3,(H,22,23);6-7H,8H2,1-5H3;6-7H,4-5H2,1-3H3,(H,13,14);3-4H,1-2H3,(H2,11,12);3-5,12H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;5H2,1-3H3;;;;;;1H2/q;;;;;;+1;;;;;;;;;/t21-,25+;12-,14+;;;6-,7+;;;;;;;;;;;/m11..1.........../s1
InChIKeyHRSWSWZTKDFIFS-RTSPOOMVSA-N
XLogP24.75
TPSA480.03 Ų
H-Bond Donors5
H-Bond Acceptors39
Rotatable Bonds23
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003123.10
LogP ≤ 524.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'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 158207512?
The IUPAC name of CID 158207512 (CID 158207512) is not available.
What is the SMILES notation for CID 158207512?
The canonical SMILES for CID 158207512 is CC(=O)c1ccc(C)cn1.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2nc(C(C)(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(C(C)(F)F)[n+](O)c1.Cc1ccc(C(C)(F)F)nc1.Cc1ccc(C(C)(F)F)nc1CC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.Cc1ccc(C(C)(F)F)nc1CC(C)(C)C.Cc1ccc(C(C)(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 158207512?
The InChIKey is HRSWSWZTKDFIFS-RTSPOOMVSA-N. The full InChI is InChI=1S/C30H29F3N6O3.C19H25F3N2O3.C16H14N4O3.C13H19F2N.C10H16FNO4.C8H10F2N2.C8H10F2NO.C8H9F2N.C8H9NO.C4H11N.S6.S5.S4.S3.S2.H2S/c1-16-5-8-27(30(4,32)33)36-23(16)11-26(41)25-10-21(31)14-38(25)28(42)15-39-24-7-6-19(20-12-34-18(3)35-13-20)9-22(24)29(37-39)17(2)40;1-11-6-7-16(19(5,21)22)23-13(11)9-15(25)14-8-12(20)10-24(14)17(26)27-18(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;1-9-6-7-11(13(5,14)15)16-10(9)8-12(2,3)4;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-5-3-4-6(8(2,9)10)12-7(5)11;1-6-3-4-7(8(2,9)10)11(12)5-6;1-6-3-4-7(11-5-6)8(2,9)10;1-6-3-4-8(7(2)10)9-5-6;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;/h5-9,12-13,21,25H,10-11,14-15H2,1-4H3;6-7,12,14H,8-10H2,1-5H3;3-7H,8H2,1-2H3,(H,22,23);6-7H,8H2,1-5H3;6-7H,4-5H2,1-3H3,(H,13,14);3-4H,1-2H3,(H2,11,12);3-5,12H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;5H2,1-3H3;;;;;;1H2/q;;;;;;+1;;;;;;;;;/t21-,25+;12-,14+;;;6-,7+;;;;;;;;;;;/m11..1.........../s1.
What are the key properties of CID 158207512?
CID 158207512 has a molecular weight of 3123.10 g/mol, XLogP of 24.75, 23 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158207512 is sourced from PubChem (CID 158207512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).