CID 158069003

C82H92Cl2F16N20O14S19 — CID 158069003

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(CC(F)(F)F)cs2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1nc(CC(F)(F)F)cs1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.Nc1nc(CC(F)(F)F)cs1.O=C(Nc1nc(CC(F)(F)F)cs1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C26H23F4N7O3S.C16H14N4O3.C15H19F4N3O3S.C10H11F4N3OS.C10H16FNO4.C5H5F3N2S.2ClH.S5.S4.S3.S2.H2S/c1-13(38)23-19-5-15(16-8-31-14(2)32-9-16)3-4-20(19)37(35-23)11-22(39)36-10-17(27)6-21(36)24(40)34-25-33-18(12-41-25)7-26(28,29)30;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;1-14(2,3)25-13(24)22-6-8(16)4-10(22)11(23)21-12-20-9(7-26-12)5-15(17,18)19;11-5-1-7(15-3-5)8(18)17-9-16-6(4-19-9)2-10(12,13)14;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;6-5(7,8)1-3-2-11-4(9)10-3;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-5,8-9,12,17,21H,6-7,10-11H2,1-2H3,(H,33,34,40);3-7H,8H2,1-2H3,(H,22,23);7-8,10H,4-6H2,1-3H3,(H,20,21,23);4-5,7,15H,1-3H2,(H,16,17,18);6-7H,4-5H2,1-3H3,(H,13,14);2H,1H2,(H2,9,10);2*1H;;;;;1H2/t17-,21+;;8-,10+;5-,7+;6-,7+;;;;;;;;/m1.111......../s1
InChIKeyOHEXEEVSDBMKFA-VKXIAMSNSA-N
MW2565.91 g/mol
LogP15.82
Rot. Bonds19

About CID 158069003

CID 158069003 (PubChem CID 158069003) has the molecular formula C82H92Cl2F16N20O14S19 and a molecular weight of 2565.91 g/mol.

Molecular Properties

Compound NameCID 158069003
PubChem CID158069003
Molecular FormulaC82H92Cl2F16N20O14S19
Molecular Weight2565.91 g/mol
Exact Mass2562.09
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(CC(F)(F)F)cs2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1nc(CC(F)(F)F)cs1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.Nc1nc(CC(F)(F)F)cs1.O=C(Nc1nc(CC(F)(F)F)cs1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C26H23F4N7O3S.C16H14N4O3.C15H19F4N3O3S.C10H11F4N3OS.C10H16FNO4.C5H5F3N2S.2ClH.S5.S4.S3.S2.H2S/c1-13(38)23-19-5-15(16-8-31-14(2)32-9-16)3-4-20(19)37(35-23)11-22(39)36-10-17(27)6-21(36)24(40)34-25-33-18(12-41-25)7-26(28,29)30;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;1-14(2,3)25-13(24)22-6-8(16)4-10(22)11(23)21-12-20-9(7-26-12)5-15(17,18)19;11-5-1-7(15-3-5)8(18)17-9-16-6(4-19-9)2-10(12,13)14;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;6-5(7,8)1-3-2-11-4(9)10-3;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-5,8-9,12,17,21H,6-7,10-11H2,1-2H3,(H,33,34,40);3-7H,8H2,1-2H3,(H,22,23);7-8,10H,4-6H2,1-3H3,(H,20,21,23);4-5,7,15H,1-3H2,(H,16,17,18);6-7H,4-5H2,1-3H3,(H,13,14);2H,1H2,(H2,9,10);2*1H;;;;;1H2/t17-,21+;;8-,10+;5-,7+;6-,7+;;;;;;;;/m1.111......../s1
InChIKeyOHEXEEVSDBMKFA-VKXIAMSNSA-N
XLogP15.82
TPSA452.24 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds19
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002565.91
LogP ≤ 515.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158069003?
The IUPAC name of CID 158069003 (CID 158069003) is not available.
What is the SMILES notation for CID 158069003?
The canonical SMILES for CID 158069003 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(CC(F)(F)F)cs2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1nc(CC(F)(F)F)cs1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.Nc1nc(CC(F)(F)F)cs1.O=C(Nc1nc(CC(F)(F)F)cs1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 158069003?
The InChIKey is OHEXEEVSDBMKFA-VKXIAMSNSA-N. The full InChI is InChI=1S/C26H23F4N7O3S.C16H14N4O3.C15H19F4N3O3S.C10H11F4N3OS.C10H16FNO4.C5H5F3N2S.2ClH.S5.S4.S3.S2.H2S/c1-13(38)23-19-5-15(16-8-31-14(2)32-9-16)3-4-20(19)37(35-23)11-22(39)36-10-17(27)6-21(36)24(40)34-25-33-18(12-41-25)7-26(28,29)30;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;1-14(2,3)25-13(24)22-6-8(16)4-10(22)11(23)21-12-20-9(7-26-12)5-15(17,18)19;11-5-1-7(15-3-5)8(18)17-9-16-6(4-19-9)2-10(12,13)14;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;6-5(7,8)1-3-2-11-4(9)10-3;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-5,8-9,12,17,21H,6-7,10-11H2,1-2H3,(H,33,34,40);3-7H,8H2,1-2H3,(H,22,23);7-8,10H,4-6H2,1-3H3,(H,20,21,23);4-5,7,15H,1-3H2,(H,16,17,18);6-7H,4-5H2,1-3H3,(H,13,14);2H,1H2,(H2,9,10);2*1H;;;;;1H2/t17-,21+;;8-,10+;5-,7+;6-,7+;;;;;;;;/m1.111......../s1.
What are the key properties of CID 158069003?
CID 158069003 has a molecular weight of 2565.91 g/mol, XLogP of 15.82, 19 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158069003 is sourced from PubChem (CID 158069003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).