CID 59550309

C33H37BN4O6 — CID 59550309

About CID 59550309

CID 59550309 (PubChem CID 59550309) has the molecular formula C33H37BN4O6 and a molecular weight of 596.49 g/mol.

Molecular Properties

• Compound Name: CID 59550309
• PubChem CID: 59550309
• Molecular Formula: C33H37BN4O6
• Molecular Weight: 596.49 g/mol
• Exact Mass: 596.28
• IUPAC Name: —
• SMILES: [B]N[C@H](C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)O)C[C@@H]1C=C)C(C)(C)C
• InChI: InChI=1S/C33H37BN4O6/c1-6-20-17-33(20,31(41)42)36-29(39)26-15-22(18-38(26)30(40)28(37-34)32(2,3)4)44-27-16-24(19-10-8-7-9-11-19)35-25-14-21(43-5)12-13-23(25)27/h6-14,16,20,22,26,28,37H,1,15,17-18H2,2-5H3,(H,36,39)(H,41,42)/t20-,22+,26-,28+,33+/m0/s1
• InChIKey: SCIKGYDBRKPDIR-QZBYAKGPSA-N
• XLogP: 3.49
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.49
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 59550309?

The IUPAC name of CID 59550309 (CID 59550309) is not available.

What is the SMILES notation for CID 59550309?

The canonical SMILES for CID 59550309 is [B]N[C@H](C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)O)C[C@@H]1C=C)C(C)(C)C.

What is the InChIKey of CID 59550309?

The InChIKey is SCIKGYDBRKPDIR-QZBYAKGPSA-N. The full InChI is InChI=1S/C33H37BN4O6/c1-6-20-17-33(20,31(41)42)36-29(39)26-15-22(18-38(26)30(40)28(37-34)32(2,3)4)44-27-16-24(19-10-8-7-9-11-19)35-25-14-21(43-5)12-13-23(25)27/h6-14,16,20,22,26,28,37H,1,15,17-18H2,2-5H3,(H,36,39)(H,41,42)/t20-,22+,26-,28+,33+/m0/s1.

What are the key properties of CID 59550309?

CID 59550309 has a molecular weight of 596.49 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59550309 is sourced from PubChem (CID 59550309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).