CID 158275873

C36H49BN3O11 — CID 158275873

About CID 158275873

CID 158275873 (PubChem CID 158275873) has the molecular formula C36H49BN3O11 and a molecular weight of 710.61 g/mol.

Molecular Properties

• Compound Name: CID 158275873
• PubChem CID: 158275873
• Molecular Formula: C36H49BN3O11
• Molecular Weight: 710.61 g/mol
• Exact Mass: 710.35
• IUPAC Name: —
• SMILES: CC1=C2[C@@H](OC(=O)CN)C(=O)[C@]3(C)[C@@H](OC(=O)CN)C[C@H]4OC[C@@]4(C)[C@H]3[C@H](C)[C@](O)(C[C@@H]1OC(=O)[C@H](O)[C@@H](N[B]C=O)c1ccccc1)C2(C)C
• InChI: InChI=1S/C36H49BN3O11/c1-18-21(49-32(46)28(44)27(40-37-17-41)20-10-8-7-9-11-20)13-36(47)19(2)30-34(5)16-48-22(34)12-23(50-24(42)14-38)35(30,6)31(45)29(51-25(43)15-39)26(18)33(36,3)4/h7-11,17,19,21-23,27-30,40,44,47H,12-16,38-39H2,1-6H3/t19-,21-,22+,23-,27-,28+,29+,30+,34+,35+,36+/m0/s1
• InChIKey: JNXICFJUBRGIFL-NKQIKAHCSA-N
• XLogP: 0.27
• TPSA: 226.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.61
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158275873?

The IUPAC name of CID 158275873 (CID 158275873) is not available.

What is the SMILES notation for CID 158275873?

The canonical SMILES for CID 158275873 is CC1=C2[C@@H](OC(=O)CN)C(=O)[C@]3(C)[C@@H](OC(=O)CN)C[C@H]4OC[C@@]4(C)[C@H]3[C@H](C)[C@](O)(C[C@@H]1OC(=O)[C@H](O)[C@@H](N[B]C=O)c1ccccc1)C2(C)C.

What is the InChIKey of CID 158275873?

The InChIKey is JNXICFJUBRGIFL-NKQIKAHCSA-N. The full InChI is InChI=1S/C36H49BN3O11/c1-18-21(49-32(46)28(44)27(40-37-17-41)20-10-8-7-9-11-20)13-36(47)19(2)30-34(5)16-48-22(34)12-23(50-24(42)14-38)35(30,6)31(45)29(51-25(43)15-39)26(18)33(36,3)4/h7-11,17,19,21-23,27-30,40,44,47H,12-16,38-39H2,1-6H3/t19-,21-,22+,23-,27-,28+,29+,30+,34+,35+,36+/m0/s1.

What are the key properties of CID 158275873?

CID 158275873 has a molecular weight of 710.61 g/mol, XLogP of 0.27, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158275873 is sourced from PubChem (CID 158275873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).