CID 157059531

C94H131BN9Na2O19 — CID 157059531

About CID 157059531

CID 157059531 (PubChem CID 157059531) has the molecular formula C94H131BN9Na2O19 and a molecular weight of 1747.92 g/mol.

Molecular Properties

• Compound Name: CID 157059531
• PubChem CID: 157059531
• Molecular Formula: C94H131BN9Na2O19
• Molecular Weight: 1747.92 g/mol
• Exact Mass: 1746.94
• IUPAC Name: —
• SMILES: C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cc(OC)c(OC)c(OC)c3)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3cc(OC)c(OC)c(OC)c3)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.COc1cc(-c2cc3cc(C(=O)OC(C)C)c(C)c(C(C)N4CCC(N(C)C)CC4)n3c2)cc(OC)c1OC.[B].[H-].[Na+].[Na+].[OH-]
• InChI: InChI=1S/C31H43N3O5.C31H41N3O5.C23H25NO6.C7H16N2.C2H4O2.B.2Na.H2O.H/c2*1-19(2)39-31(35)26-17-25-14-23(22-15-27(36-7)30(38-9)28(16-22)37-8)18-34(25)29(20(26)3)21(4)33-12-10-24(11-13-33)32(5)6;1-7-30-23(26)18-11-17-8-16(12-24(17)21(13(18)2)14(3)25)15-9-19(27-4)22(29-6)20(10-15)28-5;1-9(2)7-3-5-8-6-4-7;1-2(3)4;;;;;/h14-19,21,24H,10-13H2,1-9H3;14-19,24H,4,10-13H2,1-3,5-9H3;8-12H,7H2,1-6H3;7-8H,3-6H2,1-2H3;1H3,(H,3,4);;;;1H2;/q;;;;;;2*+1;;-1/p-1
• InChIKey: MMXCTRKIXDMLSJ-UHFFFAOYSA-M
• XLogP: 9.37
• TPSA: 287.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1747.92
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 157059531?

The IUPAC name of CID 157059531 (CID 157059531) is not available.

What is the SMILES notation for CID 157059531?

The canonical SMILES for CID 157059531 is C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cc(OC)c(OC)c(OC)c3)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3cc(OC)c(OC)c(OC)c3)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.COc1cc(-c2cc3cc(C(=O)OC(C)C)c(C)c(C(C)N4CCC(N(C)C)CC4)n3c2)cc(OC)c1OC.[B].[H-].[Na+].[Na+].[OH-].

What is the InChIKey of CID 157059531?

The InChIKey is MMXCTRKIXDMLSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H43N3O5.C31H41N3O5.C23H25NO6.C7H16N2.C2H4O2.B.2Na.H2O.H/c2*1-19(2)39-31(35)26-17-25-14-23(22-15-27(36-7)30(38-9)28(16-22)37-8)18-34(25)29(20(26)3)21(4)33-12-10-24(11-13-33)32(5)6;1-7-30-23(26)18-11-17-8-16(12-24(17)21(13(18)2)14(3)25)15-9-19(27-4)22(29-6)20(10-15)28-5;1-9(2)7-3-5-8-6-4-7;1-2(3)4;;;;;/h14-19,21,24H,10-13H2,1-9H3;14-19,24H,4,10-13H2,1-3,5-9H3;8-12H,7H2,1-6H3;7-8H,3-6H2,1-2H3;1H3,(H,3,4);;;;1H2;/q;;;;;;2*+1;;-1/p-1.

What are the key properties of CID 157059531?

CID 157059531 has a molecular weight of 1747.92 g/mol, XLogP of 9.37, 26 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157059531 is sourced from PubChem (CID 157059531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).