CID 167677071

C103H128BrClFN11O26 — CID 167677071

About CID 167677071

CID 167677071 (PubChem CID 167677071) has the molecular formula C103H128BrClFN11O26 and a molecular weight of 2074.58 g/mol.

Molecular Properties

• Compound Name: CID 167677071
• PubChem CID: 167677071
• Molecular Formula: C103H128BrClFN11O26
• Molecular Weight: 2074.58 g/mol
• Exact Mass: 2071.81
• IUPAC Name: —
• SMILES: C#CCOC1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(CCOCC#Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.CC(C)(C)OC(=O)N1CCC(OCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.Cl.O=C1CCC(N2C(=O)c3cccc(Br)c3C2=O)C(=O)C1.O=C1CCC(N2C(=O)c3cccc(CCCOC4CCNCC4)c3C2=O)C(=O)N1.[3H]C.[3H]F
• InChI: InChI=1S/C28H33N3O7.C26H33N3O7.C21H25N3O5.C14H10BrNO4.C13H21NO3.CH4.ClH.FH/c1-28(2,3)38-27(36)30-14-11-18(12-15-30)13-17-37-16-5-7-19-6-4-8-20-23(19)26(35)31(25(20)34)21-9-10-22(32)29-24(21)33;1-26(2,3)36-25(34)28-13-11-17(12-14-28)35-15-5-7-16-6-4-8-18-21(16)24(33)29(23(18)32)19-9-10-20(30)27-22(19)31;25-17-7-6-16(19(26)23-17)24-20(27)15-5-1-3-13(18(15)21(24)28)4-2-12-29-14-8-10-22-11-9-14;15-9-3-1-2-8-12(9)14(20)16(13(8)19)10-5-4-7(17)6-11(10)18;1-5-10-16-11-6-8-14(9-7-11)12(15)17-13(2,3)4;;;/h4,6,8,18,21H,9-17H2,1-3H3,(H,29,32,33);4,6,8,17,19H,5,7,9-15H2,1-3H3,(H,27,30,31);1,3,5,14,16,22H,2,4,6-12H2,(H,23,25,26);1-3,10H,4-6H2;1,11H,6-10H2,2-4H3;1H4;2*1H/i;;;;;1T;;/hT
• InChIKey: KVFCPLXSPDJKAR-ICWMDSKISA-N
• XLogP: 10.70
• TPSA: 459.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2074.58
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167677071?

The IUPAC name of CID 167677071 (CID 167677071) is not available.

What is the SMILES notation for CID 167677071?

The canonical SMILES for CID 167677071 is C#CCOC1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(CCOCC#Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.CC(C)(C)OC(=O)N1CCC(OCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.Cl.O=C1CCC(N2C(=O)c3cccc(Br)c3C2=O)C(=O)C1.O=C1CCC(N2C(=O)c3cccc(CCCOC4CCNCC4)c3C2=O)C(=O)N1.[3H]C.[3H]F.

What is the InChIKey of CID 167677071?

The InChIKey is KVFCPLXSPDJKAR-ICWMDSKISA-N. The full InChI is InChI=1S/C28H33N3O7.C26H33N3O7.C21H25N3O5.C14H10BrNO4.C13H21NO3.CH4.ClH.FH/c1-28(2,3)38-27(36)30-14-11-18(12-15-30)13-17-37-16-5-7-19-6-4-8-20-23(19)26(35)31(25(20)34)21-9-10-22(32)29-24(21)33;1-26(2,3)36-25(34)28-13-11-17(12-14-28)35-15-5-7-16-6-4-8-18-21(16)24(33)29(23(18)32)19-9-10-20(30)27-22(19)31;25-17-7-6-16(19(26)23-17)24-20(27)15-5-1-3-13(18(15)21(24)28)4-2-12-29-14-8-10-22-11-9-14;15-9-3-1-2-8-12(9)14(20)16(13(8)19)10-5-4-7(17)6-11(10)18;1-5-10-16-11-6-8-14(9-7-11)12(15)17-13(2,3)4;;;/h4,6,8,18,21H,9-17H2,1-3H3,(H,29,32,33);4,6,8,17,19H,5,7,9-15H2,1-3H3,(H,27,30,31);1,3,5,14,16,22H,2,4,6-12H2,(H,23,25,26);1-3,10H,4-6H2;1,11H,6-10H2,2-4H3;1H4;2*1H/i;;;;;1T;;/hT.

What are the key properties of CID 167677071?

CID 167677071 has a molecular weight of 2074.58 g/mol, XLogP of 10.70, 20 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167677071 is sourced from PubChem (CID 167677071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).