CID 160843525

C45H61BNO12 — CID 160843525

About CID 160843525

CID 160843525 (PubChem CID 160843525) has the molecular formula C45H61BNO12 and a molecular weight of 818.79 g/mol.

Molecular Properties

• Compound Name: CID 160843525
• PubChem CID: 160843525
• Molecular Formula: C45H61BNO12
• Molecular Weight: 818.79 g/mol
• Exact Mass: 818.43
• IUPAC Name: —
• SMILES: C.CC[B]OC1C[C@H]2OC[C@@]2(C)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C
• InChI: InChI=1S/C44H57BNO12.CH4/c1-10-45-58-29-21-28-42(8,23-54-28)34-36(56-37(50)26-19-15-12-16-20-26)44(53)22-27(24(2)30(41(44,6)7)32(47)35(49)43(29,34)9)55-38(51)33(48)31(25-17-13-11-14-18-25)46-39(52)57-40(3,4)5;/h11-20,27-29,31-34,36,47-48,53H,10,21-23H2,1-9H3,(H,46,52);1H4/t27-,28+,29?,31-,32+,33+,34+,36-,42+,43+,44+;/m0./s1
• InChIKey: JKEOMYCZNNPXDD-UNDOHRTFSA-N
• XLogP: 5.68
• TPSA: 187.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.79
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160843525?

The IUPAC name of CID 160843525 (CID 160843525) is not available.

What is the SMILES notation for CID 160843525?

The canonical SMILES for CID 160843525 is C.CC[B]OC1C[C@H]2OC[C@@]2(C)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C.

What is the InChIKey of CID 160843525?

The InChIKey is JKEOMYCZNNPXDD-UNDOHRTFSA-N. The full InChI is InChI=1S/C44H57BNO12.CH4/c1-10-45-58-29-21-28-42(8,23-54-28)34-36(56-37(50)26-19-15-12-16-20-26)44(53)22-27(24(2)30(41(44,6)7)32(47)35(49)43(29,34)9)55-38(51)33(48)31(25-17-13-11-14-18-25)46-39(52)57-40(3,4)5;/h11-20,27-29,31-34,36,47-48,53H,10,21-23H2,1-9H3,(H,46,52);1H4/t27-,28+,29?,31-,32+,33+,34+,36-,42+,43+,44+;/m0./s1.

What are the key properties of CID 160843525?

CID 160843525 has a molecular weight of 818.79 g/mol, XLogP of 5.68, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160843525 is sourced from PubChem (CID 160843525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).