CID 159929551

C96H180B5N11NaO24 — CID 159929551

About CID 159929551

CID 159929551 (PubChem CID 159929551) has the molecular formula C96H180B5N11NaO24 and a molecular weight of 1949.60 g/mol.

Molecular Properties

• Compound Name: CID 159929551
• PubChem CID: 159929551
• Molecular Formula: C96H180B5N11NaO24
• Molecular Weight: 1949.60 g/mol
• Exact Mass: 1949.36
• IUPAC Name: —
• SMILES: C.C.C.CC(=O)NC1(C(=O)NC(C)(C)C)[C@H](CCCB2OC(C)(C)C(C)(C)O2)C[C@@H]2[C@H]1CCN2C.CC(=O)NC1(C(=O)NC(C)(C)C)[C@H](CCCB2OC(C)(C)C(C)(C)O2)C[C@@H]2[C@H]1CCN2C(=O)OC(C)(C)C.CC(=O)NC1(C(=O)NC(C)(C)C)[C@H](CCCB2OC(C)(C)C(C)(C)O2)C[C@H]2NCC[C@H]21.CC(=O)OOC(C)=O.CN1CC[C@@H]2[C@H]1C[C@@H](CCCB(O)O)C2(N)C(=O)O.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C28H50BN3O6.C24H44BN3O4.C23H42BN3O4.C12H23BN2O4.C4H6O4.C2H3BO2.3CH4.Na/c1-18(33)30-28(22(34)31-24(2,3)4)19(13-12-15-29-37-26(8,9)27(10,11)38-29)17-21-20(28)14-16-32(21)23(35)36-25(5,6)7;1-16(29)26-24(20(30)27-21(2,3)4)17(15-19-18(24)12-14-28(19)9)11-10-13-25-31-22(5,6)23(7,8)32-25;1-15(28)26-23(19(29)27-20(2,3)4)16(14-18-17(23)11-13-25-18)10-9-12-24-30-21(5,6)22(7,8)31-24;1-15-6-4-9-10(15)7-8(3-2-5-13(18)19)12(9,14)11(16)17;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;/h19-21H,12-17H2,1-11H3,(H,30,33)(H,31,34);17-19H,10-15H2,1-9H3,(H,26,29)(H,27,30);16-18,25H,9-14H2,1-8H3,(H,26,28)(H,27,29);8-10,18-19H,2-7,14H2,1H3,(H,16,17);1-2H3;1H3;3*1H4;/q;;;;;-1;;;;+1/t19-,20-,21-,28?;17-,18-,19-,24?;16-,17-,18-,23?;8-,9-,10-,12?;;;;;;/m1111....../s1
• InChIKey: CXWBDMQBHAVLFJ-GRBGUHDNSA-N
• XLogP: 7.86
• TPSA: 460.71 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1949.60
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159929551?

The IUPAC name of CID 159929551 (CID 159929551) is not available.

What is the SMILES notation for CID 159929551?

The canonical SMILES for CID 159929551 is C.C.C.CC(=O)NC1(C(=O)NC(C)(C)C)[C@H](CCCB2OC(C)(C)C(C)(C)O2)C[C@@H]2[C@H]1CCN2C.CC(=O)NC1(C(=O)NC(C)(C)C)[C@H](CCCB2OC(C)(C)C(C)(C)O2)C[C@@H]2[C@H]1CCN2C(=O)OC(C)(C)C.CC(=O)NC1(C(=O)NC(C)(C)C)[C@H](CCCB2OC(C)(C)C(C)(C)O2)C[C@H]2NCC[C@H]21.CC(=O)OOC(C)=O.CN1CC[C@@H]2[C@H]1C[C@@H](CCCB(O)O)C2(N)C(=O)O.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 159929551?

The InChIKey is CXWBDMQBHAVLFJ-GRBGUHDNSA-N. The full InChI is InChI=1S/C28H50BN3O6.C24H44BN3O4.C23H42BN3O4.C12H23BN2O4.C4H6O4.C2H3BO2.3CH4.Na/c1-18(33)30-28(22(34)31-24(2,3)4)19(13-12-15-29-37-26(8,9)27(10,11)38-29)17-21-20(28)14-16-32(21)23(35)36-25(5,6)7;1-16(29)26-24(20(30)27-21(2,3)4)17(15-19-18(24)12-14-28(19)9)11-10-13-25-31-22(5,6)23(7,8)32-25;1-15(28)26-23(19(29)27-20(2,3)4)16(14-18-17(23)11-13-25-18)10-9-12-24-30-21(5,6)22(7,8)31-24;1-15-6-4-9-10(15)7-8(3-2-5-13(18)19)12(9,14)11(16)17;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;/h19-21H,12-17H2,1-11H3,(H,30,33)(H,31,34);17-19H,10-15H2,1-9H3,(H,26,29)(H,27,30);16-18,25H,9-14H2,1-8H3,(H,26,28)(H,27,29);8-10,18-19H,2-7,14H2,1H3,(H,16,17);1-2H3;1H3;3*1H4;/q;;;;;-1;;;;+1/t19-,20-,21-,28?;17-,18-,19-,24?;16-,17-,18-,23?;8-,9-,10-,12?;;;;;;/m1111....../s1.

What are the key properties of CID 159929551?

CID 159929551 has a molecular weight of 1949.60 g/mol, XLogP of 7.86, 23 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159929551 is sourced from PubChem (CID 159929551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).