CID 157317413

C93H118BF3N25NaO14U — CID 157317413

About CID 157317413

CID 157317413 (PubChem CID 157317413) has the molecular formula C93H118BF3N25NaO14U and a molecular weight of 2140.96 g/mol.

Molecular Properties

• Compound Name: CID 157317413
• PubChem CID: 157317413
• Molecular Formula: C93H118BF3N25NaO14U
• Molecular Weight: 2140.96 g/mol
• Exact Mass: 2139.98
• IUPAC Name: —
• SMILES: Cc1c(-c2ccc(OCc3cnnn3COC(=O)C(C)(C)C)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1.Cc1c(-c2ccc(OCc3cnnn3COC(=O)C(C)(C)C)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.Cc1c(-c2ccc(OCc3cnnn3COC(=O)C(C)(C)C)cc2)c2c(N)ncnc2n1[C@@H]1CCNC1.O=CC(F)(F)F.[3H][B].[Na+].[OH-].[U]
• InChI: InChI=1S/C34H43N9O4.C31H40N8O5.C26H32N8O3.C2HF3O.BH.Na.H2O.U/c1-22-29(23-8-12-27(13-9-23)46-19-26-17-38-39-42(26)21-47-33(45)34(2,3)4)30-31(35)36-20-37-32(30)43(22)25-14-16-41(18-25)28(44)7-6-15-40(5)24-10-11-24;1-19-24(20-8-10-23(11-9-20)42-16-22-14-35-36-38(22)18-43-28(40)30(2,3)4)25-26(32)33-17-34-27(25)39(19)21-12-13-37(15-21)29(41)44-31(5,6)7;1-16-21(22-23(27)29-14-30-24(22)34(16)18-9-10-28-11-18)17-5-7-20(8-6-17)36-13-19-12-31-32-33(19)15-37-25(35)26(2,3)4;3-2(4,5)1-6;;;;/h6-9,12-13,17,20,24-25H,10-11,14-16,18-19,21H2,1-5H3,(H2,35,36,37);8-11,14,17,21H,12-13,15-16,18H2,1-7H3,(H2,32,33,34);5-8,12,14,18,28H,9-11,13,15H2,1-4H3,(H2,27,29,30);1H;1H;;1H2;/q;;;;;+1;;/p-1/b7-6+;;;;;;;/t25-;21-;18-;;;;;/m111...../s1/i;;;;1T
• InChIKey: NBOORGLKLOWZHJ-CWHQRRPDSA-M
• XLogP: 9.19
• TPSA: 481.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 25
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2140.96
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157317413?

The IUPAC name of CID 157317413 (CID 157317413) is not available.

What is the SMILES notation for CID 157317413?

The canonical SMILES for CID 157317413 is Cc1c(-c2ccc(OCc3cnnn3COC(=O)C(C)(C)C)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1.Cc1c(-c2ccc(OCc3cnnn3COC(=O)C(C)(C)C)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.Cc1c(-c2ccc(OCc3cnnn3COC(=O)C(C)(C)C)cc2)c2c(N)ncnc2n1[C@@H]1CCNC1.O=CC(F)(F)F.[3H][B].[Na+].[OH-].[U].

What is the InChIKey of CID 157317413?

The InChIKey is NBOORGLKLOWZHJ-CWHQRRPDSA-M. The full InChI is InChI=1S/C34H43N9O4.C31H40N8O5.C26H32N8O3.C2HF3O.BH.Na.H2O.U/c1-22-29(23-8-12-27(13-9-23)46-19-26-17-38-39-42(26)21-47-33(45)34(2,3)4)30-31(35)36-20-37-32(30)43(22)25-14-16-41(18-25)28(44)7-6-15-40(5)24-10-11-24;1-19-24(20-8-10-23(11-9-20)42-16-22-14-35-36-38(22)18-43-28(40)30(2,3)4)25-26(32)33-17-34-27(25)39(19)21-12-13-37(15-21)29(41)44-31(5,6)7;1-16-21(22-23(27)29-14-30-24(22)34(16)18-9-10-28-11-18)17-5-7-20(8-6-17)36-13-19-12-31-32-33(19)15-37-25(35)26(2,3)4;3-2(4,5)1-6;;;;/h6-9,12-13,17,20,24-25H,10-11,14-16,18-19,21H2,1-5H3,(H2,35,36,37);8-11,14,17,21H,12-13,15-16,18H2,1-7H3,(H2,32,33,34);5-8,12,14,18,28H,9-11,13,15H2,1-4H3,(H2,27,29,30);1H;1H;;1H2;/q;;;;;+1;;/p-1/b7-6+;;;;;;;/t25-;21-;18-;;;;;/m111...../s1/i;;;;1T;;;.

What are the key properties of CID 157317413?

CID 157317413 has a molecular weight of 2140.96 g/mol, XLogP of 9.19, 25 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157317413 is sourced from PubChem (CID 157317413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).