CID 164965956

C111H153BF3IN18NaO20 — CID 164965956

About CID 164965956

CID 164965956 (PubChem CID 164965956) has the molecular formula C111H153BF3IN18NaO20 and a molecular weight of 2278.26 g/mol.

Molecular Properties

• Compound Name: CID 164965956
• PubChem CID: 164965956
• Molecular Formula: C111H153BF3IN18NaO20
• Molecular Weight: 2278.26 g/mol
• Exact Mass: 2277.06
• IUPAC Name: —
• SMILES: C.C.C1CCOC1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(c3ccncc3)CC[C@@H]2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.C[C@@H](CCC(=O)c1ccncc1)NC(=O)OC(C)(C)C.C[C@H]1CCC(=O)N1C(=O)OC(C)(C)C.C[C@H]1CCC(c2ccncc2)=N1.C[C@H]1CCC(c2ccncc2)N1.C[C@H]1CCC(c2ccncc2)N1.Ic1ccncc1.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
• InChI: InChI=1S/C25H27N5O5.C15H15N3O6.C15H22N2O3.2C10H14N2.C10H12N2.C10H17NO3.C5H4IN.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-15-3-6-20(16-8-11-27-12-9-16)30(15)21(31)14-29-22(32)25(35-24(29)34)10-7-17-13-18(4-5-19(17)25)28-23(33)26-2;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;1-11(17-14(19)20-15(2,3)4)5-6-13(18)12-7-9-16-10-8-12;3*1-8-2-3-10(12-8)9-4-6-11-7-5-9;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;6-5-1-3-7-4-2-5;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h4-5,8-9,11-13,15,20H,3,6-7,10,14H2,1-2H3,(H2,26,28,33);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);7-11H,5-6H2,1-4H3,(H,17,19);2*4-8,10,12H,2-3H2,1H3;4-8H,2-3H2,1H3;7H,5-6H2,1-4H3;1-4H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t15-,20?,25+;15-;11-;2*8-,10?;8-;7-;;;;;;;;;;/m0100000........../s1/i;;;;;;;;;;1D
• InChIKey: OSMUSYMUZPLFEX-XLNZBPSVSA-N
• XLogP: 15.95
• TPSA: 495.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2278.26
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164965956?

The IUPAC name of CID 164965956 (CID 164965956) is not available.

What is the SMILES notation for CID 164965956?

The canonical SMILES for CID 164965956 is C.C.C1CCOC1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(c3ccncc3)CC[C@@H]2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.C[C@@H](CCC(=O)c1ccncc1)NC(=O)OC(C)(C)C.C[C@H]1CCC(=O)N1C(=O)OC(C)(C)C.C[C@H]1CCC(c2ccncc2)=N1.C[C@H]1CCC(c2ccncc2)N1.C[C@H]1CCC(c2ccncc2)N1.Ic1ccncc1.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+].

What is the InChIKey of CID 164965956?

The InChIKey is OSMUSYMUZPLFEX-XLNZBPSVSA-N. The full InChI is InChI=1S/C25H27N5O5.C15H15N3O6.C15H22N2O3.2C10H14N2.C10H12N2.C10H17NO3.C5H4IN.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-15-3-6-20(16-8-11-27-12-9-16)30(15)21(31)14-29-22(32)25(35-24(29)34)10-7-17-13-18(4-5-19(17)25)28-23(33)26-2;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;1-11(17-14(19)20-15(2,3)4)5-6-13(18)12-7-9-16-10-8-12;3*1-8-2-3-10(12-8)9-4-6-11-7-5-9;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;6-5-1-3-7-4-2-5;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h4-5,8-9,11-13,15,20H,3,6-7,10,14H2,1-2H3,(H2,26,28,33);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);7-11H,5-6H2,1-4H3,(H,17,19);2*4-8,10,12H,2-3H2,1H3;4-8H,2-3H2,1H3;7H,5-6H2,1-4H3;1-4H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t15-,20?,25+;15-;11-;2*8-,10?;8-;7-;;;;;;;;;;/m0100000........../s1/i;;;;;;;;;;1D;;;;;;.

What are the key properties of CID 164965956?

CID 164965956 has a molecular weight of 2278.26 g/mol, XLogP of 15.95, 15 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164965956 is sourced from PubChem (CID 164965956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).