CID 165033285

C123H165BF9IN12NaO20 — CID 165033285

About CID 165033285

CID 165033285 (PubChem CID 165033285) has the molecular formula C123H165BF9IN12NaO20 and a molecular weight of 2464.43 g/mol.

Molecular Properties

• Compound Name: CID 165033285
• PubChem CID: 165033285
• Molecular Formula: C123H165BF9IN12NaO20
• Molecular Weight: 2464.43 g/mol
• Exact Mass: 2463.12
• IUPAC Name: —
• SMILES: C.C.C1CCOC1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(c3ccc(F)cc3C)CC[C@H]2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.C[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C.Cc1cc(F)ccc1C(=O)CC[C@@H](C)NC(=O)OC(C)(C)C.Cc1cc(F)ccc1C1=N[C@H](C)CC1.Cc1cc(F)ccc1C1CC[C@@H](C)N1.Cc1cc(F)ccc1C1CC[C@@H](C)N1.Cc1cc(F)ccc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
• InChI: InChI=1S/C27H29FN4O5.C17H24FNO3.C15H15N3O6.2C12H16FN.C12H14FN.C10H17NO3.C7H6FI.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-15-12-18(28)5-7-20(15)22-9-4-16(2)32(22)23(33)14-31-24(34)27(37-26(31)36)11-10-17-13-19(6-8-21(17)27)30-25(35)29-3;1-11-10-13(18)7-8-14(11)15(20)9-6-12(2)19-16(21)22-17(3,4)5;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;3*1-8-7-10(13)4-5-11(8)12-6-3-9(2)14-12;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;1-5-4-6(8)2-3-7(5)9;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h5-8,12-13,16,22H,4,9-11,14H2,1-3H3,(H2,29,30,35);7-8,10,12H,6,9H2,1-5H3,(H,19,21);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*4-5,7,9,12,14H,3,6H2,1-2H3;4-5,7,9H,3,6H2,1-2H3;7H,5-6H2,1-4H3;2-4H,1H3;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t16-,22?,27-;12-;15-;2*9-,12?;9-;7-;;;;;;;;;;/m1111111........../s1/i;;;;;;;;;;1D
• InChIKey: DIBIKQNHJFOAET-CXYDOAJBSA-N
• XLogP: 22.27
• TPSA: 418.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2464.43
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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 165033285?

The IUPAC name of CID 165033285 (CID 165033285) is not available.

What is the SMILES notation for CID 165033285?

The canonical SMILES for CID 165033285 is C.C.C1CCOC1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(c3ccc(F)cc3C)CC[C@H]2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.C[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C.Cc1cc(F)ccc1C(=O)CC[C@@H](C)NC(=O)OC(C)(C)C.Cc1cc(F)ccc1C1=N[C@H](C)CC1.Cc1cc(F)ccc1C1CC[C@@H](C)N1.Cc1cc(F)ccc1C1CC[C@@H](C)N1.Cc1cc(F)ccc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+].

What is the InChIKey of CID 165033285?

The InChIKey is DIBIKQNHJFOAET-CXYDOAJBSA-N. The full InChI is InChI=1S/C27H29FN4O5.C17H24FNO3.C15H15N3O6.2C12H16FN.C12H14FN.C10H17NO3.C7H6FI.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-15-12-18(28)5-7-20(15)22-9-4-16(2)32(22)23(33)14-31-24(34)27(37-26(31)36)11-10-17-13-19(6-8-21(17)27)30-25(35)29-3;1-11-10-13(18)7-8-14(11)15(20)9-6-12(2)19-16(21)22-17(3,4)5;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;3*1-8-7-10(13)4-5-11(8)12-6-3-9(2)14-12;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;1-5-4-6(8)2-3-7(5)9;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h5-8,12-13,16,22H,4,9-11,14H2,1-3H3,(H2,29,30,35);7-8,10,12H,6,9H2,1-5H3,(H,19,21);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*4-5,7,9,12,14H,3,6H2,1-2H3;4-5,7,9H,3,6H2,1-2H3;7H,5-6H2,1-4H3;2-4H,1H3;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t16-,22?,27-;12-;15-;2*9-,12?;9-;7-;;;;;;;;;;/m1111111........../s1/i;;;;;;;;;;1D;;;;;;.

What are the key properties of CID 165033285?

CID 165033285 has a molecular weight of 2464.43 g/mol, XLogP of 22.27, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165033285 is sourced from PubChem (CID 165033285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).