CID 158297082

C104H167BN6NaO16 — CID 158297082

About CID 158297082

CID 158297082 (PubChem CID 158297082) has the molecular formula C104H167BN6NaO16 and a molecular weight of 1791.31 g/mol.

Molecular Properties

• Compound Name: CID 158297082
• PubChem CID: 158297082
• Molecular Formula: C104H167BN6NaO16
• Molecular Weight: 1791.31 g/mol
• Exact Mass: 1790.24
• IUPAC Name: —
• SMILES: C.C.CC(=O)NCC=O.CC(=O)NCCN1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CC[C@@H]4CC(=O)CC[C@@]43C)[C@H](C)[C@@H]21.CC(=O)NCCN1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CC[C@@H]4CC(=O)CC[C@@]43C)[C@H](C)[C@@H]21.CC(=O)OOC(C)=O.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/2C32H50N2O3.C28H43NO2.C4H7NO2.C4H6O4.C2H3BO2.2CH4.Na/c2*1-19-14-29-30(34(18-19)13-12-33-22(4)35)21(3)32(37-29)11-9-25-26-7-6-23-15-24(36)8-10-31(23,5)28(26)16-27(25)20(2)17-32;1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28;1-4(7)5-2-3-6;1-3(5)7-8-4(2)6;1-2(4)5-3;;;/h2*19,21,23,25-26,28-30H,6-18H2,1-5H3,(H,33,35);16,18-19,21-22,24-26,29H,5-15H2,1-4H3;3H,2H2,1H3,(H,5,7);1-2H3;1H3;2*1H4;/q;;;;;-1;;;+1/t2*19-,21+,23+,25-,26-,28-,29+,30-,31-,32-;16-,18+,19+,21-,22-,24-,25+,26-,27-,28-;;;;;;/m000....../s1
• InChIKey: ZVCBAQSZINWSDL-AOMAQKRYSA-N
• XLogP: 14.00
• TPSA: 280.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1791.31
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 158297082?

The IUPAC name of CID 158297082 (CID 158297082) is not available.

What is the SMILES notation for CID 158297082?

The canonical SMILES for CID 158297082 is C.C.CC(=O)NCC=O.CC(=O)NCCN1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CC[C@@H]4CC(=O)CC[C@@]43C)[C@H](C)[C@@H]21.CC(=O)NCCN1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CC[C@@H]4CC(=O)CC[C@@]43C)[C@H](C)[C@@H]21.CC(=O)OOC(C)=O.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 158297082?

The InChIKey is ZVCBAQSZINWSDL-AOMAQKRYSA-N. The full InChI is InChI=1S/2C32H50N2O3.C28H43NO2.C4H7NO2.C4H6O4.C2H3BO2.2CH4.Na/c2*1-19-14-29-30(34(18-19)13-12-33-22(4)35)21(3)32(37-29)11-9-25-26-7-6-23-15-24(36)8-10-31(23,5)28(26)16-27(25)20(2)17-32;1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28;1-4(7)5-2-3-6;1-3(5)7-8-4(2)6;1-2(4)5-3;;;/h2*19,21,23,25-26,28-30H,6-18H2,1-5H3,(H,33,35);16,18-19,21-22,24-26,29H,5-15H2,1-4H3;3H,2H2,1H3,(H,5,7);1-2H3;1H3;2*1H4;/q;;;;;-1;;;+1/t2*19-,21+,23+,25-,26-,28-,29+,30-,31-,32-;16-,18+,19+,21-,22-,24-,25+,26-,27-,28-;;;;;;/m000....../s1.

What are the key properties of CID 158297082?

CID 158297082 has a molecular weight of 1791.31 g/mol, XLogP of 14.00, 8 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158297082 is sourced from PubChem (CID 158297082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).