CID 165069173

C103H109Cl6N13O13 — CID 165069173

About CID 165069173

CID 165069173 (PubChem CID 165069173) has the molecular formula C103H109Cl6N13O13 and a molecular weight of 1949.80 g/mol.

Molecular Properties

• Compound Name: CID 165069173
• PubChem CID: 165069173
• Molecular Formula: C103H109Cl6N13O13
• Molecular Weight: 1949.80 g/mol
• Exact Mass: 1945.64
• IUPAC Name: —
• SMILES: CC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](c3n[nH]c(=O)o3)OC1)[C@H](c1ccnc(Cl)c1)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1)C21C(=O)Nc2nc(Cl)ccc21.CC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1ccnc(Cl)c1)[C@@]21C(=O)Nc2cc(Cl)ccc21.NC1CCC(c2n[nH]c(=O)o2)CC1
• InChI: InChI=1S/C38H35Cl2N3O3.C33H36Cl2N4O5.C24H25Cl2N3O3.C8H13N3O2/c1-36(2)16-18-37(19-17-36)38(27-14-13-26(39)22-28(27)42-35(38)45)30(25-15-20-41-29(40)21-25)32-34(44)46-33(24-11-7-4-8-12-24)31(43(32)37)23-9-5-3-6-10-23;1-31(2)8-10-32(11-9-31)16-21(24(40)13-18-3-6-25(43-17-18)28-38-39-30(42)44-28)27(19-7-12-36-26(35)14-19)33(32)22-5-4-20(34)15-23(22)37-29(33)41;1-22(2)6-8-23(9-7-22)12-14(20(30)31)18(13-5-10-27-17(26)11-13)24(23)15-3-4-16(25)28-19(15)29-21(24)32;9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h3-15,20-22,30-33H,16-19H2,1-2H3,(H,42,45);4-5,7,12,14-15,18,21,25,27H,3,6,8-11,13,16-17H2,1-2H3,(H,37,41)(H,39,42);3-5,10-11,14,18H,6-9,12H2,1-2H3,(H,30,31)(H,28,29,32);5-6H,1-4,9H2,(H,11,12)/t30-,31+,32+,33-,38-;18-,21-,25-,27-,33+;14-,18+,24?;/m001./s1
• InChIKey: SLWZNCOBTGQYLO-MMQLXXDRSA-N
• XLogP: 20.99
• TPSA: 375.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1949.80
LogP ≤ 5	20.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 165069173?

The IUPAC name of CID 165069173 (CID 165069173) is not available.

What is the SMILES notation for CID 165069173?

The canonical SMILES for CID 165069173 is CC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](c3n[nH]c(=O)o3)OC1)[C@H](c1ccnc(Cl)c1)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1)C21C(=O)Nc2nc(Cl)ccc21.CC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1ccnc(Cl)c1)[C@@]21C(=O)Nc2cc(Cl)ccc21.NC1CCC(c2n[nH]c(=O)o2)CC1.

What is the InChIKey of CID 165069173?

The InChIKey is SLWZNCOBTGQYLO-MMQLXXDRSA-N. The full InChI is InChI=1S/C38H35Cl2N3O3.C33H36Cl2N4O5.C24H25Cl2N3O3.C8H13N3O2/c1-36(2)16-18-37(19-17-36)38(27-14-13-26(39)22-28(27)42-35(38)45)30(25-15-20-41-29(40)21-25)32-34(44)46-33(24-11-7-4-8-12-24)31(43(32)37)23-9-5-3-6-10-23;1-31(2)8-10-32(11-9-31)16-21(24(40)13-18-3-6-25(43-17-18)28-38-39-30(42)44-28)27(19-7-12-36-26(35)14-19)33(32)22-5-4-20(34)15-23(22)37-29(33)41;1-22(2)6-8-23(9-7-22)12-14(20(30)31)18(13-5-10-27-17(26)11-13)24(23)15-3-4-16(25)28-19(15)29-21(24)32;9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h3-15,20-22,30-33H,16-19H2,1-2H3,(H,42,45);4-5,7,12,14-15,18,21,25,27H,3,6,8-11,13,16-17H2,1-2H3,(H,37,41)(H,39,42);3-5,10-11,14,18H,6-9,12H2,1-2H3,(H,30,31)(H,28,29,32);5-6H,1-4,9H2,(H,11,12)/t30-,31+,32+,33-,38-;18-,21-,25-,27-,33+;14-,18+,24?;/m001./s1.

What are the key properties of CID 165069173?

CID 165069173 has a molecular weight of 1949.80 g/mol, XLogP of 20.99, 11 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165069173 is sourced from PubChem (CID 165069173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).