CID 160990004

C142H168B29F13N13O37S3 — CID 160990004

About CID 160990004

CID 160990004 (PubChem CID 160990004) has the molecular formula C142H168B29F13N13O37S3 and a molecular weight of 3305.68 g/mol.

Molecular Properties

• Compound Name: CID 160990004
• PubChem CID: 160990004
• Molecular Formula: C142H168B29F13N13O37S3
• Molecular Weight: 3305.68 g/mol
• Exact Mass: 3309.33
• IUPAC Name: —
• SMILES: C.C=C=C=C=C=C=C=C=C=C=C.CC(C)(C)OC(=O)N1[C@@H](Cc2ccc(-c3ccncc3)cc2)[C@H](CN(Cc2ccccc2F)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC1(C)C.CC(C)(C)OC(=O)N1[C@@H](Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)[C@H](CN(Cc2ccccc2F)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC1(C)C.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)[C@@H](O)CN(Cc1ccccc1F)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)[C@@H]1CO1.O=C(NNCc1ccccc1F)O[C@H]1CO[C@H]2OCC[C@H]21.[B][B]B([B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B][B])[B][B])B([B][B])B([B][B])[B][B]
• InChI: InChI=1S/C37H45FN4O7.C33H41F4N3O10S.C30H37F4N3O10S.C16H20F3NO6S.C14H17FN2O4.C11H4.CH4.B18.B11/c1-36(2,3)49-35(44)42-30(20-24-10-12-25(13-11-24)26-14-17-39-18-15-26)31(48-37(42,4)5)22-41(21-27-8-6-7-9-29(27)38)40-34(43)47-32-23-46-33-28(32)16-19-45-33;1-31(2,3)49-30(42)40-25(16-20-10-12-22(13-11-20)50-51(43,44)33(35,36)37)26(48-32(40,4)5)18-39(17-21-8-6-7-9-24(21)34)38-29(41)47-27-19-46-28-23(27)14-15-45-28;1-29(2,3)46-27(39)35-23(14-18-8-10-20(11-9-18)47-48(41,42)30(32,33)34)24(38)16-37(15-19-6-4-5-7-22(19)31)36-28(40)45-25-17-44-26-21(25)12-13-43-26;1-15(2,3)25-14(21)20-12(13-9-24-13)8-10-4-6-11(7-5-10)26-27(22,23)16(17,18)19;15-11-4-2-1-3-9(11)7-16-17-14(18)21-12-8-20-13-10(12)5-6-19-13;1-3-5-7-9-11-10-8-6-4-2;;1-8-14(7)18(16(11-4)12-5)17(13-6)15(9-2)10-3;1-7-10(6)11(8(2)3)9(4)5/h6-15,17-18,28,30-33H,16,19-23H2,1-5H3,(H,40,43);6-13,23,25-28H,14-19H2,1-5H3,(H,38,41);4-11,21,23-26,38H,12-17H2,1-3H3,(H,35,39)(H,36,40);4-7,12-13H,8-9H2,1-3H3,(H,20,21);1-4,10,12-13,16H,5-8H2,(H,17,18);1-2H2;1H4;;/t28-,30-,31-,32-,33+;23-,25-,26-,27-,28+;21-,23-,24-,25-,26+;12-,13-;10-,12-,13+;;;;/m00000..../s1
• InChIKey: UHCBWYKPNLMFNB-AZYUXPTASA-N
• XLogP: 10.93
• TPSA: 578.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 55
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3305.68
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of CID 160990004?

The IUPAC name of CID 160990004 (CID 160990004) is not available.

What is the SMILES notation for CID 160990004?

The canonical SMILES for CID 160990004 is C.C=C=C=C=C=C=C=C=C=C=C.CC(C)(C)OC(=O)N1[C@@H](Cc2ccc(-c3ccncc3)cc2)[C@H](CN(Cc2ccccc2F)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC1(C)C.CC(C)(C)OC(=O)N1[C@@H](Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)[C@H](CN(Cc2ccccc2F)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC1(C)C.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)[C@@H](O)CN(Cc1ccccc1F)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)[C@@H]1CO1.O=C(NNCc1ccccc1F)O[C@H]1CO[C@H]2OCC[C@H]21.[B][B]B([B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B][B])[B][B])B([B][B])B([B][B])[B][B].

What is the InChIKey of CID 160990004?

The InChIKey is UHCBWYKPNLMFNB-AZYUXPTASA-N. The full InChI is InChI=1S/C37H45FN4O7.C33H41F4N3O10S.C30H37F4N3O10S.C16H20F3NO6S.C14H17FN2O4.C11H4.CH4.B18.B11/c1-36(2,3)49-35(44)42-30(20-24-10-12-25(13-11-24)26-14-17-39-18-15-26)31(48-37(42,4)5)22-41(21-27-8-6-7-9-29(27)38)40-34(43)47-32-23-46-33-28(32)16-19-45-33;1-31(2,3)49-30(42)40-25(16-20-10-12-22(13-11-20)50-51(43,44)33(35,36)37)26(48-32(40,4)5)18-39(17-21-8-6-7-9-24(21)34)38-29(41)47-27-19-46-28-23(27)14-15-45-28;1-29(2,3)46-27(39)35-23(14-18-8-10-20(11-9-18)47-48(41,42)30(32,33)34)24(38)16-37(15-19-6-4-5-7-22(19)31)36-28(40)45-25-17-44-26-21(25)12-13-43-26;1-15(2,3)25-14(21)20-12(13-9-24-13)8-10-4-6-11(7-5-10)26-27(22,23)16(17,18)19;15-11-4-2-1-3-9(11)7-16-17-14(18)21-12-8-20-13-10(12)5-6-19-13;1-3-5-7-9-11-10-8-6-4-2;;1-8-14(7)18(16(11-4)12-5)17(13-6)15(9-2)10-3;1-7-10(6)11(8(2)3)9(4)5/h6-15,17-18,28,30-33H,16,19-23H2,1-5H3,(H,40,43);6-13,23,25-28H,14-19H2,1-5H3,(H,38,41);4-11,21,23-26,38H,12-17H2,1-3H3,(H,35,39)(H,36,40);4-7,12-13H,8-9H2,1-3H3,(H,20,21);1-4,10,12-13,16H,5-8H2,(H,17,18);1-2H2;1H4;;/t28-,30-,31-,32-,33+;23-,25-,26-,27-,28+;21-,23-,24-,25-,26+;12-,13-;10-,12-,13+;;;;/m00000..../s1.

What are the key properties of CID 160990004?

CID 160990004 has a molecular weight of 3305.68 g/mol, XLogP of 10.93, 55 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160990004 is sourced from PubChem (CID 160990004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).