CID 162228877

C78H140B4ClN7O31P2 — CID 162228877

About CID 162228877

CID 162228877 (PubChem CID 162228877) has the molecular formula C78H140B4ClN7O31P2 and a molecular weight of 1812.64 g/mol.

Molecular Properties

• Compound Name: CID 162228877
• PubChem CID: 162228877
• Molecular Formula: C78H140B4ClN7O31P2
• Molecular Weight: 1812.64 g/mol
• Exact Mass: 1811.91
• IUPAC Name: —
• SMILES: CC(C)N=P(Cl)(CCC#N)C(C)C.CC[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@@H](OC(COC)COC)C1O.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1OC(COC)COC.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1OC(COC)COC.[B][C@@H]1O[C@H](CC)C(OC(=O)OCC(=O)NC)[C@@H]1OC(COC)COC.[B][C@@H]1O[C@H](CC)C(OP(C)OCC[N+]#[C-])[C@@H]1OC(COC)COC
• InChI: InChI=1S/C17H27N3O7.C15H26BNO8.C15H27BNO6P.2C11H21BO5.C9H18ClN2P/c1-5-12-14(22)15(26-11(8-24-3)9-25-4)16(27-12)20-7-6-13(18-10(2)21)19-17(20)23;1-5-10-12(25-15(19)22-8-11(18)17-2)13(14(16)24-10)23-9(6-20-3)7-21-4;1-6-12-13(23-24(5)20-8-7-17-2)14(15(16)22-12)21-11(9-18-3)10-19-4;2*1-4-8-9(13)10(11(12)17-8)16-7(5-14-2)6-15-3;1-8(2)12-13(10,9(3)4)7-5-6-11/h6-7,11-12,14-16,22H,5,8-9H2,1-4H3,(H,18,19,21,23);9-10,12-14H,5-8H2,1-4H3,(H,17,18);11-15H,6-10H2,1,3-5H3;2*7-11,13H,4-6H2,1-3H3;8-9H,5,7H2,1-4H3/t12-,14?,15+,16-;10-,12?,13+,14-;12-,13?,14+,15-,24?;2*8-,9?,10+,11-;/m11111./s1
• InChIKey: ORAOLAZGPFVVIJ-VUHYNDMASA-N
• XLogP: 4.59
• TPSA: 432.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 49
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1812.64
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162228877?

The IUPAC name of CID 162228877 (CID 162228877) is not available.

What is the SMILES notation for CID 162228877?

The canonical SMILES for CID 162228877 is CC(C)N=P(Cl)(CCC#N)C(C)C.CC[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@@H](OC(COC)COC)C1O.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1OC(COC)COC.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1OC(COC)COC.[B][C@@H]1O[C@H](CC)C(OC(=O)OCC(=O)NC)[C@@H]1OC(COC)COC.[B][C@@H]1O[C@H](CC)C(OP(C)OCC[N+]#[C-])[C@@H]1OC(COC)COC.

What is the InChIKey of CID 162228877?

The InChIKey is ORAOLAZGPFVVIJ-VUHYNDMASA-N. The full InChI is InChI=1S/C17H27N3O7.C15H26BNO8.C15H27BNO6P.2C11H21BO5.C9H18ClN2P/c1-5-12-14(22)15(26-11(8-24-3)9-25-4)16(27-12)20-7-6-13(18-10(2)21)19-17(20)23;1-5-10-12(25-15(19)22-8-11(18)17-2)13(14(16)24-10)23-9(6-20-3)7-21-4;1-6-12-13(23-24(5)20-8-7-17-2)14(15(16)22-12)21-11(9-18-3)10-19-4;2*1-4-8-9(13)10(11(12)17-8)16-7(5-14-2)6-15-3;1-8(2)12-13(10,9(3)4)7-5-6-11/h6-7,11-12,14-16,22H,5,8-9H2,1-4H3,(H,18,19,21,23);9-10,12-14H,5-8H2,1-4H3,(H,17,18);11-15H,6-10H2,1,3-5H3;2*7-11,13H,4-6H2,1-3H3;8-9H,5,7H2,1-4H3/t12-,14?,15+,16-;10-,12?,13+,14-;12-,13?,14+,15-,24?;2*8-,9?,10+,11-;/m11111./s1.

What are the key properties of CID 162228877?

CID 162228877 has a molecular weight of 1812.64 g/mol, XLogP of 4.59, 49 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162228877 is sourced from PubChem (CID 162228877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).