CID 158790164

C87H98Cl2F16N24O18S15 — CID 158790164

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccnc(OCC(F)(F)F)n2)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)Nc1ccnc(OCC(F)(F)F)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.Nc1ccnc(OCCC(F)(F)F)n1.O=C(Nc1ccnc(OCC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C27H24F4N8O4.C16H20F4N4O4.C16H14N4O3.C11H12F4N4O2.C10H16FNO4.C7H8F3N3O.2ClH.S5.S4.S3.S2.H2S/c1-14(40)24-19-7-16(17-9-33-15(2)34-10-17)3-4-20(19)39(37-24)12-23(41)38-11-18(28)8-21(38)25(42)35-22-5-6-32-26(36-22)43-13-27(29,30)31;1-15(2,3)28-14(26)24-7-9(17)6-10(24)12(25)22-11-4-5-21-13(23-11)27-8-16(18,19)20;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;12-6-3-7(17-4-6)9(20)18-8-1-2-16-10(19-8)21-5-11(13,14)15;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;8-7(9,10)2-4-14-6-12-3-1-5(11)13-6;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-7,9-10,18,21H,8,11-13H2,1-2H3,(H,32,35,36,42);4-5,9-10H,6-8H2,1-3H3,(H,21,22,23,25);3-7H,8H2,1-2H3,(H,22,23);1-2,6-7,17H,3-5H2,(H,16,18,19,20);6-7H,4-5H2,1-3H3,(H,13,14);1,3H,2,4H2,(H2,11,12,13);2*1H;;;;;1H2/t18-,21+;9-,10+;;2*6-,7+;;;;;;;;/m11.11......../s1
InChIKeyLEUPGVSBYLZINX-ONDBVEEISA-N
MW2623.77 g/mol
LogP12.89
Rot. Bonds24

About CID 158790164

CID 158790164 (PubChem CID 158790164) has the molecular formula C87H98Cl2F16N24O18S15 and a molecular weight of 2623.77 g/mol.

Molecular Properties

Compound NameCID 158790164
PubChem CID158790164
Molecular FormulaC87H98Cl2F16N24O18S15
Molecular Weight2623.77 g/mol
Exact Mass2620.24
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccnc(OCC(F)(F)F)n2)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)Nc1ccnc(OCC(F)(F)F)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.Nc1ccnc(OCCC(F)(F)F)n1.O=C(Nc1ccnc(OCC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C27H24F4N8O4.C16H20F4N4O4.C16H14N4O3.C11H12F4N4O2.C10H16FNO4.C7H8F3N3O.2ClH.S5.S4.S3.S2.H2S/c1-14(40)24-19-7-16(17-9-33-15(2)34-10-17)3-4-20(19)39(37-24)12-23(41)38-11-18(28)8-21(38)25(42)35-22-5-6-32-26(36-22)43-13-27(29,30)31;1-15(2,3)28-14(26)24-7-9(17)6-10(24)12(25)22-11-4-5-21-13(23-11)27-8-16(18,19)20;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;12-6-3-7(17-4-6)9(20)18-8-1-2-16-10(19-8)21-5-11(13,14)15;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;8-7(9,10)2-4-14-6-12-3-1-5(11)13-6;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-7,9-10,18,21H,8,11-13H2,1-2H3,(H,32,35,36,42);4-5,9-10H,6-8H2,1-3H3,(H,21,22,23,25);3-7H,8H2,1-2H3,(H,22,23);1-2,6-7,17H,3-5H2,(H,16,18,19,20);6-7H,4-5H2,1-3H3,(H,13,14);1,3H,2,4H2,(H2,11,12,13);2*1H;;;;;1H2/t18-,21+;9-,10+;;2*6-,7+;;;;;;;;/m11.11......../s1
InChIKeyLEUPGVSBYLZINX-ONDBVEEISA-N
XLogP12.89
TPSA540.72 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds24
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002623.77
LogP ≤ 512.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

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Frequently Asked Questions

What is the IUPAC name of CID 158790164?
The IUPAC name of CID 158790164 (CID 158790164) is not available.
What is the SMILES notation for CID 158790164?
The canonical SMILES for CID 158790164 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccnc(OCC(F)(F)F)n2)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)Nc1ccnc(OCC(F)(F)F)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.Nc1ccnc(OCCC(F)(F)F)n1.O=C(Nc1ccnc(OCC(F)(F)F)n1)[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 158790164?
The InChIKey is LEUPGVSBYLZINX-ONDBVEEISA-N. The full InChI is InChI=1S/C27H24F4N8O4.C16H20F4N4O4.C16H14N4O3.C11H12F4N4O2.C10H16FNO4.C7H8F3N3O.2ClH.S5.S4.S3.S2.H2S/c1-14(40)24-19-7-16(17-9-33-15(2)34-10-17)3-4-20(19)39(37-24)12-23(41)38-11-18(28)8-21(38)25(42)35-22-5-6-32-26(36-22)43-13-27(29,30)31;1-15(2,3)28-14(26)24-7-9(17)6-10(24)12(25)22-11-4-5-21-13(23-11)27-8-16(18,19)20;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;12-6-3-7(17-4-6)9(20)18-8-1-2-16-10(19-8)21-5-11(13,14)15;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;8-7(9,10)2-4-14-6-12-3-1-5(11)13-6;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-7,9-10,18,21H,8,11-13H2,1-2H3,(H,32,35,36,42);4-5,9-10H,6-8H2,1-3H3,(H,21,22,23,25);3-7H,8H2,1-2H3,(H,22,23);1-2,6-7,17H,3-5H2,(H,16,18,19,20);6-7H,4-5H2,1-3H3,(H,13,14);1,3H,2,4H2,(H2,11,12,13);2*1H;;;;;1H2/t18-,21+;9-,10+;;2*6-,7+;;;;;;;;/m11.11......../s1.
What are the key properties of CID 158790164?
CID 158790164 has a molecular weight of 2623.77 g/mol, XLogP of 12.89, 24 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158790164 is sourced from PubChem (CID 158790164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).