CID 59850872

C47H61B2NO14 — CID 59850872

About CID 59850872

CID 59850872 (PubChem CID 59850872) has the molecular formula C47H61B2NO14 and a molecular weight of 885.62 g/mol.

Molecular Properties

• Compound Name: CID 59850872
• PubChem CID: 59850872
• Molecular Formula: C47H61B2NO14
• Molecular Weight: 885.62 g/mol
• Exact Mass: 885.43
• IUPAC Name: —
• SMILES: CC[B]OC1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](O[B]CC)C(=O)[C@]12C)C3(C)C
• InChI: InChI=1S/C47H61B2NO14/c1-11-48-63-31-23-32-46(25-58-32,61-27(4)51)37-39(60-40(54)29-21-17-14-18-22-29)47(57)24-30(26(3)33(44(47,8)9)36(64-49-12-2)38(53)45(31,37)10)59-41(55)35(52)34(28-19-15-13-16-20-28)50-42(56)62-43(5,6)7/h13-22,30-32,34-37,39,52,57H,11-12,23-25H2,1-10H3,(H,50,56)/t30?,31?,32-,34+,35-,36-,37+,39+,45-,46+,47-/m1/s1
• InChIKey: UKILWVPEYZBSBO-XJBLQPRVSA-N
• XLogP: 5.42
• TPSA: 202.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 59850872?

The IUPAC name of CID 59850872 (CID 59850872) is not available.

What is the SMILES notation for CID 59850872?

The canonical SMILES for CID 59850872 is CC[B]OC1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](O[B]CC)C(=O)[C@]12C)C3(C)C.

What is the InChIKey of CID 59850872?

The InChIKey is UKILWVPEYZBSBO-XJBLQPRVSA-N. The full InChI is InChI=1S/C47H61B2NO14/c1-11-48-63-31-23-32-46(25-58-32,61-27(4)51)37-39(60-40(54)29-21-17-14-18-22-29)47(57)24-30(26(3)33(44(47,8)9)36(64-49-12-2)38(53)45(31,37)10)59-41(55)35(52)34(28-19-15-13-16-20-28)50-42(56)62-43(5,6)7/h13-22,30-32,34-37,39,52,57H,11-12,23-25H2,1-10H3,(H,50,56)/t30?,31?,32-,34+,35-,36-,37+,39+,45-,46+,47-/m1/s1.

What are the key properties of CID 59850872?

CID 59850872 has a molecular weight of 885.62 g/mol, XLogP of 5.42, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59850872 is sourced from PubChem (CID 59850872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).