CID 158690393

C100H127BN12NaO16 — CID 158690393

About CID 158690393

CID 158690393 (PubChem CID 158690393) has the molecular formula C100H127BN12NaO16 and a molecular weight of 1786.99 g/mol.

Molecular Properties

• Compound Name: CID 158690393
• PubChem CID: 158690393
• Molecular Formula: C100H127BN12NaO16
• Molecular Weight: 1786.99 g/mol
• Exact Mass: 1785.95
• IUPAC Name: —
• SMILES: C.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1Cc2cccnc2CC1CN[C@H]1CCCc2cccnc21.COc1ccc(C=O)cc1.COc1ccc(CN(C[C@@H]2Cc3ncccc3CN2C(=O)OC(C)(C)C)[C@H]2CCCc3cccnc32)cc1.COc1ccc(CN(C[C@H]2Cc3ncccc3CN2C(=O)OC(C)(C)C)[C@H]2CCCc3cccnc32)cc1.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/2C31H38N4O3.C23H30N4O2.C8H8O2.C4H6O4.C2H3BO2.CH4.Na/c2*1-31(2,3)38-30(36)35-20-24-10-7-16-32-27(24)18-25(35)21-34(19-22-12-14-26(37-4)15-13-22)28-11-5-8-23-9-6-17-33-29(23)28;1-23(2,3)29-22(28)27-15-17-9-6-11-24-20(17)13-18(27)14-26-19-10-4-7-16-8-5-12-25-21(16)19;1-10-8-4-2-7(6-9)3-5-8;1-3(5)7-8-4(2)6;1-2(4)5-3;;/h2*6-7,9-10,12-17,25,28H,5,8,11,18-21H2,1-4H3;5-6,8-9,11-12,18-19,26H,4,7,10,13-15H2,1-3H3;2-6H,1H3;1-2H3;1H3;1H4;/q;;;;;-1;;+1/t25-,28+;25-,28-;18?,19-;;;;;/m100...../s1
• InChIKey: IMIXQWOLIAMRSV-GDTJNAEUSA-N
• XLogP: 14.07
• TPSA: 308.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1786.99
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158690393?

The IUPAC name of CID 158690393 (CID 158690393) is not available.

What is the SMILES notation for CID 158690393?

The canonical SMILES for CID 158690393 is C.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1Cc2cccnc2CC1CN[C@H]1CCCc2cccnc21.COc1ccc(C=O)cc1.COc1ccc(CN(C[C@@H]2Cc3ncccc3CN2C(=O)OC(C)(C)C)[C@H]2CCCc3cccnc32)cc1.COc1ccc(CN(C[C@H]2Cc3ncccc3CN2C(=O)OC(C)(C)C)[C@H]2CCCc3cccnc32)cc1.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 158690393?

The InChIKey is IMIXQWOLIAMRSV-GDTJNAEUSA-N. The full InChI is InChI=1S/2C31H38N4O3.C23H30N4O2.C8H8O2.C4H6O4.C2H3BO2.CH4.Na/c2*1-31(2,3)38-30(36)35-20-24-10-7-16-32-27(24)18-25(35)21-34(19-22-12-14-26(37-4)15-13-22)28-11-5-8-23-9-6-17-33-29(23)28;1-23(2,3)29-22(28)27-15-17-9-6-11-24-20(17)13-18(27)14-26-19-10-4-7-16-8-5-12-25-21(16)19;1-10-8-4-2-7(6-9)3-5-8;1-3(5)7-8-4(2)6;1-2(4)5-3;;/h2*6-7,9-10,12-17,25,28H,5,8,11,18-21H2,1-4H3;5-6,8-9,11-12,18-19,26H,4,7,10,13-15H2,1-3H3;2-6H,1H3;1-2H3;1H3;1H4;/q;;;;;-1;;+1/t25-,28+;25-,28-;18?,19-;;;;;/m100...../s1.

What are the key properties of CID 158690393?

CID 158690393 has a molecular weight of 1786.99 g/mol, XLogP of 14.07, 17 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158690393 is sourced from PubChem (CID 158690393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).