CID 158883942

C56H100B3N3NaO19 — CID 158883942

About CID 158883942

CID 158883942 (PubChem CID 158883942) has the molecular formula C56H100B3N3NaO19 and a molecular weight of 1174.84 g/mol.

Molecular Properties

• Compound Name: CID 158883942
• PubChem CID: 158883942
• Molecular Formula: C56H100B3N3NaO19
• Molecular Weight: 1174.84 g/mol
• Exact Mass: 1174.71
• IUPAC Name: —
• SMILES: C.CC(=O)OOC(C)=O.COC(=O)C1(CC=O)C(CCCB2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C.COC(=O)C1(CCN2CCCCC2)C(CCCB2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C27H49BN2O6.C22H38BNO7.C4H6O4.C2H3BO2.CH4.Na/c1-24(2,3)34-23(32)30-19-14-21(13-12-16-28-35-25(4,5)26(6,7)36-28)27(30,22(31)33-8)15-20-29-17-10-9-11-18-29;1-19(2,3)29-18(27)24-14-11-16(22(24,12-15-25)17(26)28-8)10-9-13-23-30-20(4,5)21(6,7)31-23;1-3(5)7-8-4(2)6;1-2(4)5-3;;/h21H,9-20H2,1-8H3;15-16H,9-14H2,1-8H3;1-2H3;1H3;1H4;/q;;;-1;;+1
• InChIKey: QVRGIMIICDKSER-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 247.81 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.84
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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 158883942?

The IUPAC name of CID 158883942 (CID 158883942) is not available.

What is the SMILES notation for CID 158883942?

The canonical SMILES for CID 158883942 is C.CC(=O)OOC(C)=O.COC(=O)C1(CC=O)C(CCCB2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C.COC(=O)C1(CCN2CCCCC2)C(CCCB2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 158883942?

The InChIKey is QVRGIMIICDKSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49BN2O6.C22H38BNO7.C4H6O4.C2H3BO2.CH4.Na/c1-24(2,3)34-23(32)30-19-14-21(13-12-16-28-35-25(4,5)26(6,7)36-28)27(30,22(31)33-8)15-20-29-17-10-9-11-18-29;1-19(2,3)29-18(27)24-14-11-16(22(24,12-15-25)17(26)28-8)10-9-13-23-30-20(4,5)21(6,7)31-23;1-3(5)7-8-4(2)6;1-2(4)5-3;;/h21H,9-20H2,1-8H3;15-16H,9-14H2,1-8H3;1-2H3;1H3;1H4;/q;;;-1;;+1.

What are the key properties of CID 158883942?

CID 158883942 has a molecular weight of 1174.84 g/mol, XLogP of 5.82, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158883942 is sourced from PubChem (CID 158883942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).